[4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone

C17H25ClN4O — CID 22458481

IUPAC[4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1c(Cl)cccc1N1CCN(C(=O)C2CC(CN)CN2)CC1
InChIInChI=1S/C17H25ClN4O/c1-12-14(18)3-2-4-16(12)21-5-7-22(8-6-21)17(23)15-9-13(10-19)11-20-15/h2-4,13,15,20H,5-11,19H2,1H3
InChIKeyJQXBHSKAIDDJFQ-UHFFFAOYSA-N
MW336.87 g/mol
LogP1.23
Rot. Bonds3

About [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone

[4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 22458481) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID22458481
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name[4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1c(Cl)cccc1N1CCN(C(=O)C2CC(CN)CN2)CC1
InChIInChI=1S/C17H25ClN4O/c1-12-14(18)3-2-4-16(12)21-5-7-22(8-6-21)17(23)15-9-13(10-19)11-20-15/h2-4,13,15,20H,5-11,19H2,1H3
InChIKeyJQXBHSKAIDDJFQ-UHFFFAOYSA-N
XLogP1.23
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
6-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperidin-2-one
CID 138022261
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 125118026
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
[4-(2-chlorophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 18545111
2-(2,6-dichlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2669186
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
2,3-dimethyl-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69239714
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 22458481) is [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1c(Cl)cccc1N1CCN(C(=O)C2CC(CN)CN2)CC1.
What is the InChIKey of [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is JQXBHSKAIDDJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-12-14(18)3-2-4-16(12)21-5-7-22(8-6-21)17(23)15-9-13(10-19)11-20-15/h2-4,13,15,20H,5-11,19H2,1H3.
What are the key properties of [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 336.87 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)pyrrolidin-2-yl]-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22458481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).