N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide

C28H28N6O3 — CID 118515957

IUPACN-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)n1
InChIInChI=1S/C28H28N6O3/c1-3-33-19-29-27(32-33)31-25(35)20-14-15-23-24(18-20)34(16-17-37-2)26(30-23)28(36,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18-19,36H,3,16-17H2,1-2H3,(H,31,32,35)
InChIKeyPXSVZQHJOAGXBN-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.83
Rot. Bonds9

About N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide

N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 118515957) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID118515957
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC NameN-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)n1
InChIInChI=1S/C28H28N6O3/c1-3-33-19-29-27(32-33)31-25(35)20-14-15-23-24(18-20)34(16-17-37-2)26(30-23)28(36,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18-19,36H,3,16-17H2,1-2H3,(H,31,32,35)
InChIKeyPXSVZQHJOAGXBN-UHFFFAOYSA-N
XLogP3.83
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-5-carboxylic acid
CID 15654718
2-Methoxymethyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid
CID 15654748
2-Ethoxymethyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid
CID 15654749
(S)-2-(1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1-(2-hydroxy-2-phenylethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 138976714
2-ethoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15654717
N-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127034876
N-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127034903
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15662011
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15662012
(R)-1-ethyl-2-(hydroxydiphenylmethyl)-N-(2-hydroxypropyl)-1H-benzo[d]imidazole-6-carboxamide
CID 92131155
N-(2-aminoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515849
2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide
CID 118515851

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 118515957) is N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide is CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)n1.
What is the InChIKey of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is PXSVZQHJOAGXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-3-33-19-29-27(32-33)31-25(35)20-14-15-23-24(18-20)34(16-17-37-2)26(30-23)28(36,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18-19,36H,3,16-17H2,1-2H3,(H,31,32,35).
What are the key properties of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118515957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).