ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate

C130H166N12O14 — CID 159871348

IUPACethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1
InChIInChI=1S/C27H33NO2.C22H28N2O2.C21H27N3O2.C20H26N4O2.C20H25NO4.C20H27NO2/c1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-9,13,20-22,28H,2,10-12,14-18H2,1H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyNSJQTHKVTGOLRB-UHFFFAOYSA-N
MW2120.83 g/mol
LogP28.13
Rot. Bonds37

About ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate

ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (PubChem CID 159871348) has the molecular formula C130H166N12O14 and a molecular weight of 2120.83 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
PubChem CID159871348
Molecular FormulaC130H166N12O14
Molecular Weight2120.83 g/mol
Exact Mass2119.26
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1
InChIInChI=1S/C27H33NO2.C22H28N2O2.C21H27N3O2.C20H26N4O2.C20H25NO4.C20H27NO2/c1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-9,13,20-22,28H,2,10-12,14-18H2,1H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyNSJQTHKVTGOLRB-UHFFFAOYSA-N
XLogP28.13
TPSA352.42 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002120.83
LogP ≤ 528.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
CID 18469958
4-[3,5-Bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate
CID 173279197
Ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate
CID 57063397
Ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
CID 70208190
Ethyl 4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[6-(benzylamino)-5-nitro-2-pyridinyl]amino]-6-(4-methylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 88167531
4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid
CID 157249825
6-[[6-(dimethylamino)quinolin-4-yl]amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;5-[(6-isocyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-2-carboxamide;methyl 4-[[6-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate;5-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-2-carboxamide
CID 157258773
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 157293220
Bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)
CID 157316673
Ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
CID 157324793
butan-1-ol;cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methyl 3-amino-4-methylbenzoate;methyl 3-(diaminomethylideneamino)-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;nitric acid
CID 157345268
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 157789498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (CID 159871348) is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is NSJQTHKVTGOLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.C22H28N2O2.C21H27N3O2.C20H26N4O2.C20H25NO4.C20H27NO2/c1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-9,13,20-22,28H,2,10-12,14-18H2,1H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 2120.83 g/mol, XLogP of 28.13, 37 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 159871348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).