(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone

C20H31N3O — CID 53193412

IUPAC(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCCC1CCN1CCN(C)CC1
InChIInChI=1S/C20H31N3O/c1-17-7-3-4-9-19(17)20(24)23-11-6-5-8-18(23)10-12-22-15-13-21(2)14-16-22/h3-4,7,9,18H,5-6,8,10-16H2,1-2H3
InChIKeyJXOXTDQOIGKHMQ-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.63
Rot. Bonds4

About (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone

(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone (PubChem CID 53193412) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
PubChem CID53193412
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCCC1CCN1CCN(C)CC1
InChIInChI=1S/C20H31N3O/c1-17-7-3-4-9-19(17)20(24)23-11-6-5-8-18(23)10-12-22-15-13-21(2)14-16-22/h3-4,7,9,18H,5-6,8,10-16H2,1-2H3
InChIKeyJXOXTDQOIGKHMQ-UHFFFAOYSA-N
XLogP2.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
(2-ethoxyphenyl)-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 95111716
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
[2-(dimethylamino)-3-pyridinyl]-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 125169892
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
6-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 91793447
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone (CID 53193412) is (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone is Cc1ccccc1C(=O)N1CCCCC1CCN1CCN(C)CC1.
What is the InChIKey of (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
The InChIKey is JXOXTDQOIGKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-17-7-3-4-9-19(17)20(24)23-11-6-5-8-18(23)10-12-22-15-13-21(2)14-16-22/h3-4,7,9,18H,5-6,8,10-16H2,1-2H3.
What are the key properties of (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone has a molecular weight of 329.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 53193412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).