2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C23H25N3O — CID 137345347

IUPAC2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H25N3O/c24-17-19-7-4-5-8-20(19)18-25-13-6-14-26(16-15-25)22(27)23(11-12-23)21-9-2-1-3-10-21/h1-5,7-10H,6,11-16,18H2
InChIKeyPMKBOZYLPCGWBN-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.32
Rot. Bonds4

About 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 137345347) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID137345347
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H25N3O/c24-17-19-7-4-5-8-20(19)18-25-13-6-14-26(16-15-25)22(27)23(11-12-23)21-9-2-1-3-10-21/h1-5,7-10H,6,11-16,18H2
InChIKeyPMKBOZYLPCGWBN-UHFFFAOYSA-N
XLogP3.32
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
CID 75527459
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 134703564
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922
2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24725297
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 137345347) is 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCCN(C(=O)C2(c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is PMKBOZYLPCGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c24-17-19-7-4-5-8-20(19)18-25-13-6-14-26(16-15-25)22(27)23(11-12-23)21-9-2-1-3-10-21/h1-5,7-10H,6,11-16,18H2.
What are the key properties of 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137345347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).