4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride

C19H21ClN4O — CID 18545464

IUPAC4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
SMILESCl.N#Cc1cccc(CN2CCN(c3ccc(C(N)=O)cc3)CC2)c1
InChIInChI=1S/C19H20N4O.ClH/c20-13-15-2-1-3-16(12-15)14-22-8-10-23(11-9-22)18-6-4-17(5-7-18)19(21)24;/h1-7,12H,8-11,14H2,(H2,21,24);1H
InChIKeyJQMKPCYAYKXRCF-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.40
Rot. Bonds4

About 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride

4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride (PubChem CID 18545464) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
PubChem CID18545464
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
SMILESCl.N#Cc1cccc(CN2CCN(c3ccc(C(N)=O)cc3)CC2)c1
InChIInChI=1S/C19H20N4O.ClH/c20-13-15-2-1-3-16(12-15)14-22-8-10-23(11-9-22)18-6-4-17(5-7-18)19(21)24;/h1-7,12H,8-11,14H2,(H2,21,24);1H
InChIKeyJQMKPCYAYKXRCF-UHFFFAOYSA-N
XLogP2.40
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride?
The IUPAC name of 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride (CID 18545464) is 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride is Cl.N#Cc1cccc(CN2CCN(c3ccc(C(N)=O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride?
The InChIKey is JQMKPCYAYKXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.ClH/c20-13-15-2-1-3-16(12-15)14-22-8-10-23(11-9-22)18-6-4-17(5-7-18)19(21)24;/h1-7,12H,8-11,14H2,(H2,21,24);1H.
What are the key properties of 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride?
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride has a molecular weight of 356.86 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 18545464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).