1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile

C18H17ClN4O — CID 71875940

IUPAC1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cc(Cl)ccn2)CCN1Cc1ccccc1
InChIInChI=1S/C18H17ClN4O/c19-15-6-7-21-17(10-15)18(24)23-9-8-22(16(11-20)13-23)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,12-13H2
InChIKeySMXMDLHQRZJKQZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.59
Rot. Bonds3

About 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile

1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile (PubChem CID 71875940) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
PubChem CID71875940
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cc(Cl)ccn2)CCN1Cc1ccccc1
InChIInChI=1S/C18H17ClN4O/c19-15-6-7-21-17(10-15)18(24)23-9-8-22(16(11-20)13-23)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,12-13H2
InChIKeySMXMDLHQRZJKQZ-UHFFFAOYSA-N
XLogP2.59
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
CID 95967687
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile
CID 95967681
2-[1-(4-chloropyridine-2-carbonyl)azetidin-3-yl]acetic acid
CID 64603963
(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
CID 95967677
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172
(4-chloro-2-pyridinyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 43019993
[(2S)-2-(2-chlorophenyl)morpholin-4-yl]-(4-chloro-2-pyridinyl)methanone
CID 95296582
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
2-[1-(4-chloropyridine-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63870387

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile?
The IUPAC name of 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile (CID 71875940) is 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile is N#CC1CN(C(=O)c2cc(Cl)ccn2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile?
The InChIKey is SMXMDLHQRZJKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-15-6-7-21-17(10-15)18(24)23-9-8-22(16(11-20)13-23)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,12-13H2.
What are the key properties of 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile?
1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile has a molecular weight of 340.81 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile is sourced from PubChem (CID 71875940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).