4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C25H27N5O — CID 51350377

IUPAC4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(C(=O)N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C25H27N5O/c1-20-4-2-5-23(14-20)25(31)29-11-3-10-28(12-13-29)18-24-16-27-19-30(24)17-22-8-6-21(15-26)7-9-22/h2,4-9,14,16,19H,3,10-13,17-18H2,1H3
InChIKeyOTHKCBSQQXTAOV-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.46
Rot. Bonds5

About 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350377) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350377
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(C(=O)N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C25H27N5O/c1-20-4-2-5-23(14-20)25(31)29-11-3-10-28(12-13-29)18-24-16-27-19-30(24)17-22-8-6-21(15-26)7-9-22/h2,4-9,14,16,19H,3,10-13,17-18H2,1H3
InChIKeyOTHKCBSQQXTAOV-UHFFFAOYSA-N
XLogP3.46
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350377) is 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is Cc1cccc(C(=O)N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is OTHKCBSQQXTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-20-4-2-5-23(14-20)25(31)29-11-3-10-28(12-13-29)18-24-16-27-19-30(24)17-22-8-6-21(15-26)7-9-22/h2,4-9,14,16,19H,3,10-13,17-18H2,1H3.
What are the key properties of 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).