3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide

C27H29N3O4 — CID 126726531

IUPAC3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)COC)cc21
InChIInChI=1S/C27H29N3O4/c1-3-30-24-16-19(25(32)28-17-22(31)18-34-2)14-15-23(24)29-26(30)27(33,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,22,31,33H,3,17-18H2,1-2H3,(H,28,32)/t22-/m0/s1
InChIKeyRKGXDZOVFDXVAW-QFIPXVFZSA-N
MW459.55 g/mol
LogP3.08
Rot. Bonds9

About 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide

3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide (PubChem CID 126726531) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
PubChem CID126726531
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)COC)cc21
InChIInChI=1S/C27H29N3O4/c1-3-30-24-16-19(25(32)28-17-22(31)18-34-2)14-15-23(24)29-26(30)27(33,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,22,31,33H,3,17-18H2,1-2H3,(H,28,32)/t22-/m0/s1
InChIKeyRKGXDZOVFDXVAW-QFIPXVFZSA-N
XLogP3.08
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726534
3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 135290976
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
3-(2-aminoethyl)-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 126726413
(2S)-N-[[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]methyl]-2-hydroxypropanamide
CID 126726341
[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-morpholin-4-ylmethanone
CID 126726272
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 118516021
N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 144962002
2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
CID 126726529
N-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2-hydroxyacetamide
CID 126729861
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829
(1-ethyl-6-propylbenzimidazol-2-yl)-diphenylmethanol
CID 118516006

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide (CID 126726531) is 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)COC)cc21.
What is the InChIKey of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide?
The InChIKey is RKGXDZOVFDXVAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-30-24-16-19(25(32)28-17-22(31)18-34-2)14-15-23(24)29-26(30)27(33,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,22,31,33H,3,17-18H2,1-2H3,(H,28,32)/t22-/m0/s1.
What are the key properties of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide?
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).