4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile

C24H25N5O — CID 51350247

IUPAC4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N5O/c25-15-20-7-9-21(10-8-20)17-29-19-26-16-23(29)18-27-11-4-12-28(14-13-27)24(30)22-5-2-1-3-6-22/h1-3,5-10,16,19H,4,11-14,17-18H2
InChIKeyHKBROKDVXLXQPR-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.15
Rot. Bonds5

About 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350247) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350247
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N5O/c25-15-20-7-9-21(10-8-20)17-29-19-26-16-23(29)18-27-11-4-12-28(14-13-27)24(30)22-5-2-1-3-6-22/h1-3,5-10,16,19H,4,11-14,17-18H2
InChIKeyHKBROKDVXLXQPR-UHFFFAOYSA-N
XLogP3.15
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
(S)-4-((5-(((1-benzyl-2-oxopyrrolidin-3-yl)(3-phenylpropyl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9806118
4-{5-[(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9821510
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-propyl-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9823857
(S)-4-((5-(((3-aminopropyl)(1-benzyl-2-oxopyrrolidin-3-yl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9824630
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-phenethyl-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9848397
4-{5-[((S)-1-Benzyl-2-oxo-azepan-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9887967
4-{5-[(2-Oxo-3-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9889827
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-(4-phenyl-butyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9914569
4-(7-Benzyl-6-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-5-yl)benzonitrile
CID 9927427
4-{5-[(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9930818

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350247) is 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is HKBROKDVXLXQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c25-15-20-7-9-21(10-8-20)17-29-19-26-16-23(29)18-27-11-4-12-28(14-13-27)24(30)22-5-2-1-3-6-22/h1-3,5-10,16,19H,4,11-14,17-18H2.
What are the key properties of 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).