(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C19H28N2O — CID 29339285

IUPAC(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCC[C@H]1CCN1CCCC1
InChIInChI=1S/C19H28N2O/c1-16-8-2-3-10-18(16)19(22)21-14-5-4-9-17(21)11-15-20-12-6-7-13-20/h2-3,8,10,17H,4-7,9,11-15H2,1H3/t17-/m0/s1
InChIKeyNNNXJEJRSULNDF-KRWDZBQOSA-N
MW300.45 g/mol
LogP3.48
Rot. Bonds4

About (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 29339285) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID29339285
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCC[C@H]1CCN1CCCC1
InChIInChI=1S/C19H28N2O/c1-16-8-2-3-10-18(16)19(22)21-14-5-4-9-17(21)11-15-20-12-6-7-13-20/h2-3,8,10,17H,4-7,9,11-15H2,1H3/t17-/m0/s1
InChIKeyNNNXJEJRSULNDF-KRWDZBQOSA-N
XLogP3.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 53193412
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
(2-ethoxyphenyl)-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 95111716

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 29339285) is (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is Cc1ccccc1C(=O)N1CCCC[C@H]1CCN1CCCC1.
What is the InChIKey of (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is NNNXJEJRSULNDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O/c1-16-8-2-3-10-18(16)19(22)21-14-5-4-9-17(21)11-15-20-12-6-7-13-20/h2-3,8,10,17H,4-7,9,11-15H2,1H3/t17-/m0/s1.
What are the key properties of (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 300.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 29339285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).