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

C27H29N3O4 — CID 126726291

IUPAC3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(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)
InChIKeyRKGXDZOVFDXVAW-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.08
Rot. Bonds9

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

3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide (PubChem CID 126726291) 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-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide
PubChem CID126726291
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(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)
InChIKeyRKGXDZOVFDXVAW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide (CID 126726291) is 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(O)COC)cc21.
What is the InChIKey of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is RKGXDZOVFDXVAW-UHFFFAOYSA-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).
What are the key properties of 3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide?
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(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-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126726291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).