N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide

C27H28N6O3 — CID 144962011

IUPACN-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
SMILESCC/N=C/N=C(\N)NC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
InChIInChI=1S/C27H28N6O3/c1-2-29-18-30-26(28)32-24(35)19-13-14-22-23(17-19)33(15-16-34)25(31-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,34,36H,2,15-16H2,1H3,(H3,28,29,30,32,35)
InChIKeyRHGMYUUDJOTDOZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.41
Rot. Bonds8

About N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide

N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide (PubChem CID 144962011) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
PubChem CID144962011
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
SMILESCC/N=C/N=C(\N)NC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
InChIInChI=1S/C27H28N6O3/c1-2-29-18-30-26(28)32-24(35)19-13-14-22-23(17-19)33(15-16-34)25(31-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,34,36H,2,15-16H2,1H3,(H3,28,29,30,32,35)
InChIKeyRHGMYUUDJOTDOZ-UHFFFAOYSA-N
XLogP2.41
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide (CID 144962011) is N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide is CC/N=C/N=C(\N)NC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1.
What is the InChIKey of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The InChIKey is RHGMYUUDJOTDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-2-29-18-30-26(28)32-24(35)19-13-14-22-23(17-19)33(15-16-34)25(31-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,34,36H,2,15-16H2,1H3,(H3,28,29,30,32,35).
What are the key properties of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 144962011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).