N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide

C25H28N4O — CID 23373489

IUPACN-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide
SMILESCCCCCCC(C#N)n1cnc(C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H28N4O/c1-2-3-4-11-16-22(17-26)29-18-23(27-19-29)25(30)28-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,22,24H,2-4,11,16H2,1H3,(H,28,30)
InChIKeyRVFMOQVTPJTGNZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.44
Rot. Bonds10

About N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide

N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide (PubChem CID 23373489) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide
PubChem CID23373489
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide
SMILESCCCCCCC(C#N)n1cnc(C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H28N4O/c1-2-3-4-11-16-22(17-26)29-18-23(27-19-29)25(30)28-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,22,24H,2-4,11,16H2,1H3,(H,28,30)
InChIKeyRVFMOQVTPJTGNZ-UHFFFAOYSA-N
XLogP5.44
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
CID 67769902
N-benzyl-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide
CID 14888753
N-ethyl-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide
CID 14888746
1-benzhydryl-3-octadecylurea
CID 142646590
4-phenyldodecanoic acid
CID 67722235
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
CID 67769947
1-phenylhexylcarbamic acid
CID 21477897
6-oxo-N-[(1R)-1-phenylhexyl]-1H-pyridazine-3-carboxamide
CID 95153673
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
6-phenyloctadecanoic acid
CID 56981512

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide?
The IUPAC name of N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide (CID 23373489) is N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide.
What is the SMILES notation for N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide?
The canonical SMILES for N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide is CCCCCCC(C#N)n1cnc(C(=O)NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide?
The InChIKey is RVFMOQVTPJTGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-3-4-11-16-22(17-26)29-18-23(27-19-29)25(30)28-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,22,24H,2-4,11,16H2,1H3,(H,28,30).
What are the key properties of N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide?
N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide is sourced from PubChem (CID 23373489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).