ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride

C92H101ClN18O19 — CID 162213042

IUPACethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl.[C-]#[N+]c1ccc(CCC(=O)O)cc1.[C-]#[N+]c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C28H27N5O3.C18H20N4O5.C18H22N4O3.C10H14N2O2.C10H9NO2.C8H8N2O4.ClH/c1-4-36-27(34)16-18-33(25-7-5-6-17-30-25)28(35)21-11-14-24-23(19-21)31-26(32(24)3)15-10-20-8-12-22(29-2)13-9-20;1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-11-9-5-2-8(3-6-9)4-7-10(12)13;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;/h5-9,11-14,17,19H,4,10,15-16,18H2,1,3H3;4-8,10,12,19H,3,9,11H2,1-2H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-3,5-6H,4,7H2,(H,12,13);2-4,9H,1H3,(H,11,12);1H
InChIKeyMKRCQCFSRZAODJ-UHFFFAOYSA-N
MW1798.38 g/mol
LogP15.30
Rot. Bonds35

About ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride (PubChem CID 162213042) has the molecular formula C92H101ClN18O19 and a molecular weight of 1798.38 g/mol. Its IUPAC name is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride
PubChem CID162213042
Molecular FormulaC92H101ClN18O19
Molecular Weight1798.38 g/mol
Exact Mass1796.72
IUPAC Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl.[C-]#[N+]c1ccc(CCC(=O)O)cc1.[C-]#[N+]c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C28H27N5O3.C18H20N4O5.C18H22N4O3.C10H14N2O2.C10H9NO2.C8H8N2O4.ClH/c1-4-36-27(34)16-18-33(25-7-5-6-17-30-25)28(35)21-11-14-24-23(19-21)31-26(32(24)3)15-10-20-8-12-22(29-2)13-9-20;1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-11-9-5-2-8(3-6-9)4-7-10(12)13;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;/h5-9,11-14,17,19H,4,10,15-16,18H2,1,3H3;4-8,10,12,19H,3,9,11H2,1-2H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-3,5-6H,4,7H2,(H,12,13);2-4,9H,1H3,(H,11,12);1H
InChIKeyMKRCQCFSRZAODJ-UHFFFAOYSA-N
XLogP15.30
TPSA479.25 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.38
LogP ≤ 515.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride 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

(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365
N-((3-pyridyl)methyl)benzimidazole, 4-NO2-PhCOOH, 3,5-di(NO2)-PhCOOH
CID 139179341
1-Cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515497
1-Methyl-2-[N-[4-(N-benzyloxycarbonylamidino)phenyl]aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-hydroxycarbonylethyl)amide
CID 53978481
1-Methyl-2-[N-[4-(N-benzyloxycarbonylamidino)phenyl]-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide
CID 54520731
Ethyl 3-(2-(((4-(ethoxy(imino)methyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate hydrochloride
CID 56602734
Ethyl 3-(2-(((4-(ethoxy(imino)methyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 56602735
4-[[6-[6-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-9-(oxan-2-yl)purin-2-yl]amino]benzoic acid
CID 68482934
Ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride
CID 71258097
Dabigatran Impurity 79
CID 71258098
3-[[2-[(4-Ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride
CID 71258099
3-[[2-[(4-Ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid
CID 71258100

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride?
The IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride (CID 162213042) is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride.
What is the SMILES notation for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride?
The canonical SMILES for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride is CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl.[C-]#[N+]c1ccc(CCC(=O)O)cc1.[C-]#[N+]c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride?
The InChIKey is MKRCQCFSRZAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3.C18H20N4O5.C18H22N4O3.C10H14N2O2.C10H9NO2.C8H8N2O4.ClH/c1-4-36-27(34)16-18-33(25-7-5-6-17-30-25)28(35)21-11-14-24-23(19-21)31-26(32(24)3)15-10-20-8-12-22(29-2)13-9-20;1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-11-9-5-2-8(3-6-9)4-7-10(12)13;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;/h5-9,11-14,17,19H,4,10,15-16,18H2,1,3H3;4-8,10,12,19H,3,9,11H2,1-2H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-3,5-6H,4,7H2,(H,12,13);2-4,9H,1H3,(H,11,12);1H.
What are the key properties of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride?
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride has a molecular weight of 1798.38 g/mol, XLogP of 15.30, 35 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;3-(4-isocyanophenyl)propanoic acid;4-(methylamino)-3-nitrobenzoic acid;hydrochloride is sourced from PubChem (CID 162213042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).