2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile

C18H24N4O — CID 31033858

IUPAC2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C18H24N4O/c19-14-16-6-2-3-7-17(16)15-20-10-12-22(13-11-20)18(23)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-13,15H2
InChIKeyIOWXNIVINVHUOM-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.28
Rot. Bonds2

About 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile

2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 31033858) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID31033858
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C18H24N4O/c19-14-16-6-2-3-7-17(16)15-20-10-12-22(13-11-20)18(23)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-13,15H2
InChIKeyIOWXNIVINVHUOM-UHFFFAOYSA-N
XLogP2.28
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137345347
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 22594039
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 134703564
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 31033858) is 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is IOWXNIVINVHUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c19-14-16-6-2-3-7-17(16)15-20-10-12-22(13-11-20)18(23)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-13,15H2.
What are the key properties of 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 312.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).