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

C28H30N6O3 — CID 144962002

IUPACN-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCC/N=C/N=C(\N)NC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCOC)c2c1
InChIInChI=1S/C28H30N6O3/c1-3-30-19-31-27(29)33-25(35)20-14-15-23-24(18-20)34(16-17-37-2)26(32-23)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,(H3,29,30,31,33,35)
InChIKeyMVRAFVJHJQBNMT-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.06
Rot. Bonds9

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

N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 144962002) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID144962002
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCC/N=C/N=C(\N)NC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCOC)c2c1
InChIInChI=1S/C28H30N6O3/c1-3-30-19-31-27(29)33-25(35)20-14-15-23-24(18-20)34(16-17-37-2)26(32-23)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,(H3,29,30,31,33,35)
InChIKeyMVRAFVJHJQBNMT-UHFFFAOYSA-N
XLogP3.06
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
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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Related Compounds

N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
CID 144962011
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726531
3-(2-aminoethyl)-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 126726413
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
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
3-[(6-chloro-1-methylbenzimidazol-2-yl)-hydroxy-phenylmethyl]-N-(2-methoxyethyl)benzamide
CID 126726290
[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-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2-hydroxyacetamide
CID 126729861
3-[(6-chloro-1-methylbenzimidazol-2-yl)-hydroxy-phenylmethyl]-N-methylbenzamide
CID 126726288
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829

Frequently Asked Questions

What is the IUPAC name of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 144962002) is N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide is CC/N=C/N=C(\N)NC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCOC)c2c1.
What is the InChIKey of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is MVRAFVJHJQBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-3-30-19-31-27(29)33-25(35)20-14-15-23-24(18-20)34(16-17-37-2)26(32-23)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,(H3,29,30,31,33,35).
What are the key properties of N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
N-[N'-(ethyliminomethyl)carbamimidoyl]-2-[hydroxy(diphenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 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-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 144962002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).