4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile

C19H18ClN3O — CID 15284673

IUPAC4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H18ClN3O/c20-18-7-5-17(6-8-18)19(24)23-11-9-22(10-12-23)14-16-3-1-15(13-21)2-4-16/h1-8H,9-12,14H2
InChIKeyVFYODYFCNMSPTP-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.17
Rot. Bonds3

About 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 15284673) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID15284673
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H18ClN3O/c20-18-7-5-17(6-8-18)19(24)23-11-9-22(10-12-23)14-16-3-1-15(13-21)2-4-16/h1-8H,9-12,14H2
InChIKeyVFYODYFCNMSPTP-UHFFFAOYSA-N
XLogP3.17
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
CID 24503636
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 35137953
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635144

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile (CID 15284673) is 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is VFYODYFCNMSPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c20-18-7-5-17(6-8-18)19(24)23-11-9-22(10-12-23)14-16-3-1-15(13-21)2-4-16/h1-8H,9-12,14H2.
What are the key properties of 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 339.83 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15284673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).