ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

C122H154N8O14 — CID 159271082

IUPACethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
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(NCc2ccncc2)c1.CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C27H33NO2.C26H32N2O2.C25H32N2O4.C24H30N2O4.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;1-2-30-25(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;1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;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;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;10-16,21,26-27H,3-9,17H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyKXSLURJKIJCEQA-UHFFFAOYSA-N
MW1956.62 g/mol
LogP26.47
Rot. Bonds35

About ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (PubChem CID 159271082) has the molecular formula C122H154N8O14 and a molecular weight of 1956.62 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
PubChem CID159271082
Molecular FormulaC122H154N8O14
Molecular Weight1956.62 g/mol
Exact Mass1955.16
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
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(NCc2ccncc2)c1.CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C27H33NO2.C26H32N2O2.C25H32N2O4.C24H30N2O4.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;1-2-30-25(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;1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;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;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;10-16,21,26-27H,3-9,17H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyKXSLURJKIJCEQA-UHFFFAOYSA-N
XLogP26.47
TPSA295.19 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001956.62
LogP ≤ 526.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3-dimethyl-1-oxo-11-pyridin-4-yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-7-carboxylate
CID 3244998
Methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
CID 25155418
4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
CID 158449282
4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
CID 160923706
benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685448
[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 25143512
4-Cyclohexylamino-3-[(3-phenyl-quinoxaline-6-carbonyl)-amino]-benzoic Acid Ethyl Ester
CID 57603019
Ethyl 4-(cyclohexylamino)-3-(quinoline-6-carbonylamino)benzoate
CID 57603160
Methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate
CID 59627333
2-[5-(4-Tert-butyl-phenyl)-pyridin-3-yl]-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid ethyl ester
CID 67442236
Ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate
CID 68918717
Ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate
CID 68921791

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-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (CID 159271082) is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate 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(NCc2ccncc2)c1.CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The InChIKey is KXSLURJKIJCEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.C26H32N2O2.C25H32N2O4.C24H30N2O4.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;1-2-30-25(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;1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;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;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;10-16,21,26-27H,3-9,17H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;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-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate has a molecular weight of 1956.62 g/mol, XLogP of 26.47, 35 rotatable bonds, 7 hydrogen bond donors, and 22 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-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is sourced from PubChem (CID 159271082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).