N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide

C25H19N3O3 — CID 49047426

IUPACN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H19N3O3/c29-24(20-13-19-5-1-4-8-23(19)31-25(20)30)26-14-17-9-11-18(12-10-17)15-28-16-27-21-6-2-3-7-22(21)28/h1-13,16H,14-15H2,(H,26,29)
InChIKeyHINCKPPHWINKQC-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.12
Rot. Bonds5

About N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide

N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 49047426) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
PubChem CID49047426
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC NameN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H19N3O3/c29-24(20-13-19-5-1-4-8-23(19)31-25(20)30)26-14-17-9-11-18(12-10-17)15-28-16-27-21-6-2-3-7-22(21)28/h1-13,16H,14-15H2,(H,26,29)
InChIKeyHINCKPPHWINKQC-UHFFFAOYSA-N
XLogP4.12
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240
N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 51115685
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
3-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 49086261
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
N-[[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-oxochromene-3-carboxamide
CID 51121667
N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
CID 3734963
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
CID 126842566
2-oxo-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]chromene-3-carboxamide
CID 121165322

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide (CID 49047426) is N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide is O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is HINCKPPHWINKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-24(20-13-19-5-1-4-8-23(19)31-25(20)30)26-14-17-9-11-18(12-10-17)15-28-16-27-21-6-2-3-7-22(21)28/h1-13,16H,14-15H2,(H,26,29).
What are the key properties of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 49047426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).