ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate

C84H110ClN7O8 — CID 159250658

IUPACethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
SMILESCCOC(=O)c1cc(N)c(CC2CCCCC2)cc1C.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C26H32N2O2.C25H31N3O2.C17H25NO2.C16H22ClNO2/c1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-3-20-17(19)15-11-16(18)14(9-12(15)2)10-13-7-5-4-6-8-13;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11/h3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;9,11,13H,3-8,10,18H2,1-2H3;9-11H,2-8,18H2,1H3
InChIKeyKVGICXSZQMNQOD-UHFFFAOYSA-N
MW1381.30 g/mol
LogP18.75
Rot. Bonds22

About ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate

ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate (PubChem CID 159250658) has the molecular formula C84H110ClN7O8 and a molecular weight of 1381.30 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
PubChem CID159250658
Molecular FormulaC84H110ClN7O8
Molecular Weight1381.30 g/mol
Exact Mass1379.81
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
SMILESCCOC(=O)c1cc(N)c(CC2CCCCC2)cc1C.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C26H32N2O2.C25H31N3O2.C17H25NO2.C16H22ClNO2/c1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-3-20-17(19)15-11-16(18)14(9-12(15)2)10-13-7-5-4-6-8-13;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11/h3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;9,11,13H,3-8,10,18H2,1-2H3;9-11H,2-8,18H2,1H3
InChIKeyKVGICXSZQMNQOD-UHFFFAOYSA-N
XLogP18.75
TPSA219.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.30
LogP ≤ 518.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate with MolForge

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Related Compounds

[3-[4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
CID 147370482
Ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 149308826
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
Ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 157293221
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
Adamantan-2-amine;ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate
CID 157330578
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
Ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
CID 157828663
Ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate
CID 157915416
Ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
CID 157926767
2-[[2-(2-Chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
CID 158114962
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 158148353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate (CID 159250658) is ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate is CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1C.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
The InChIKey is KVGICXSZQMNQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2.C25H31N3O2.C17H25NO2.C16H22ClNO2/c1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-3-20-17(19)15-11-16(18)14(9-12(15)2)10-13-7-5-4-6-8-13;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11/h3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;9,11,13H,3-8,10,18H2,1-2H3;9-11H,2-8,18H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate has a molecular weight of 1381.30 g/mol, XLogP of 18.75, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate is sourced from PubChem (CID 159250658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).