ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate

C20H21N3O4 — CID 136519748

IUPACethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CO)NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-3-27-20(26)17(12-24)22-19(25)14-9-10-18-16(11-14)21-13(2)23(18)15-7-5-4-6-8-15/h4-11,17,24H,3,12H2,1-2H3,(H,22,25)
InChIKeyDVPJFUVXKFYDBC-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.99
Rot. Bonds6

About ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate

ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate (PubChem CID 136519748) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate
PubChem CID136519748
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CO)NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-3-27-20(26)17(12-24)22-19(25)14-9-10-18-16(11-14)21-13(2)23(18)15-7-5-4-6-8-15/h4-11,17,24H,3,12H2,1-2H3,(H,22,25)
InChIKeyDVPJFUVXKFYDBC-UHFFFAOYSA-N
XLogP1.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide;dihydrochloride
CID 119615452
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
N-[(2R)-2-(ethylamino)propyl]-2-methyl-1-phenylbenzimidazole-5-carboxamide;dihydrochloride
CID 120652968
[2-(diethylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043244
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 27362425
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 40672722
(2-benzamido-2-oxoethyl) 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46786678
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
2-methyl-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 46653202
N'-(2-chlorobenzoyl)-2-methyl-1-phenylbenzimidazole-5-carbohydrazide
CID 55333924
N-(3-acetamido-2-methylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 37067853
N-(3-acetylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 40723784

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate (CID 136519748) is ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate is CCOC(=O)C(CO)NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate?
The InChIKey is DVPJFUVXKFYDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-27-20(26)17(12-24)22-19(25)14-9-10-18-16(11-14)21-13(2)23(18)15-7-5-4-6-8-15/h4-11,17,24H,3,12H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate?
ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate has a molecular weight of 367.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 136519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).