N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

C28H25N3O3 — CID 24621615

IUPACN-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NC(c3ccccc3)c3ccc4nc[nH]c4c3)c(=O)oc2c1
InChIInChI=1S/C28H25N3O3/c1-17-8-10-21-18(2)22(28(33)34-25(21)14-17)11-13-26(32)31-27(19-6-4-3-5-7-19)20-9-12-23-24(15-20)30-16-29-23/h3-10,12,14-16,27H,11,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDPIWFHWTRUJKKH-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.12
Rot. Bonds6

About N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (PubChem CID 24621615) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
PubChem CID24621615
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC NameN-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NC(c3ccccc3)c3ccc4nc[nH]c4c3)c(=O)oc2c1
InChIInChI=1S/C28H25N3O3/c1-17-8-10-21-18(2)22(28(33)34-25(21)14-17)11-13-26(32)31-27(19-6-4-3-5-7-19)20-9-12-23-24(15-20)30-16-29-23/h3-10,12,14-16,27H,11,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDPIWFHWTRUJKKH-UHFFFAOYSA-N
XLogP5.12
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-phenylbutanamide
CID 78876519
N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 25474476
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(3-methoxyphenyl)propanamide
CID 24666701
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584
N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524850
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2,4-dimethylbenzamide
CID 78836794
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 27153042
N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 18105229
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 42883479
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 24524842
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-pyrrolidin-2-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (CID 24621615) is N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is Cc1ccc2c(C)c(CCC(=O)NC(c3ccccc3)c3ccc4nc[nH]c4c3)c(=O)oc2c1.
What is the InChIKey of N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The InChIKey is DPIWFHWTRUJKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-17-8-10-21-18(2)22(28(33)34-25(21)14-17)11-13-26(32)31-27(19-6-4-3-5-7-19)20-9-12-23-24(15-20)30-16-29-23/h3-10,12,14-16,27H,11,13H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide has a molecular weight of 451.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 24621615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).