2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile

C25H22N4 — CID 155548591

IUPAC2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIInChI=1S/C25H22N4/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29/h1-4,7-14H,5-6,15-16,18H2
InChIKeyBWSCVXQQKFQKNA-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.20
Rot. Bonds3

About 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile

2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile (PubChem CID 155548591) has the molecular formula C25H22N4 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile
PubChem CID155548591
Molecular FormulaC25H22N4
Molecular Weight378.48 g/mol
Exact Mass378.18
IUPAC Name2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIInChI=1S/C25H22N4/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29/h1-4,7-14H,5-6,15-16,18H2
InChIKeyBWSCVXQQKFQKNA-UHFFFAOYSA-N
XLogP5.20
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile with MolForge

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Related Compounds

10-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
CID 155569158
10-benzyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole chloride
CID 53313935
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963
4-[(4-bromophenyl)methyl]-1,2-dihydroimidazo[1,2-a]benzimidazole
CID 765716
4-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-ylmethyl)benzoic acid;hydrobromide
CID 155555618
2-[4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 30739189
2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
CID 2853239
10-ethyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole;hydrochloride
CID 6603340
2-[4-[(3-propylsulfanyl-1,2,4-benzothiadiazin-4-yl)methyl]phenyl]benzonitrile
CID 18948783
2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-phenylethanone
CID 791781
4-[(3,4-dichlorophenyl)methyl]-1,2-dihydroimidazo[1,2-a]benzimidazole;hydron;chloride
CID 648020
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
CID 90994167

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile (CID 155548591) is 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1.
What is the InChIKey of 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile?
The InChIKey is BWSCVXQQKFQKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29/h1-4,7-14H,5-6,15-16,18H2.
What are the key properties of 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile?
2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile has a molecular weight of 378.48 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazol-11-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 155548591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).