(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C20H22ClNO2 — CID 157456010

IUPAC(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC([C@H](O)c3ccccc3)C2)cc1Cl
InChIInChI=1S/C20H22ClNO2/c1-14-9-10-16(12-18(14)21)20(24)22-11-5-8-17(13-22)19(23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,19,23H,5,8,11,13H2,1H3/t17?,19-/m1/s1
InChIKeyBTJDYWTXIWOTOP-WHCXFUJUSA-N
MW343.85 g/mol
LogP4.23
Rot. Bonds3

About (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone

(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 157456010) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID157456010
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC([C@H](O)c3ccccc3)C2)cc1Cl
InChIInChI=1S/C20H22ClNO2/c1-14-9-10-16(12-18(14)21)20(24)22-11-5-8-17(13-22)19(23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,19,23H,5,8,11,13H2,1H3/t17?,19-/m1/s1
InChIKeyBTJDYWTXIWOTOP-WHCXFUJUSA-N
XLogP4.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(R)-hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-phenylmethanone
CID 146542038
[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 160998375
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
(3-amino-4-methylphenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110909517
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[4-(dimethylamino)phenyl]-[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 16671625
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 157456010) is (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCCC([C@H](O)c3ccccc3)C2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is BTJDYWTXIWOTOP-WHCXFUJUSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-14-9-10-16(12-18(14)21)20(24)22-11-5-8-17(13-22)19(23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,19,23H,5,8,11,13H2,1H3/t17?,19-/m1/s1.
What are the key properties of (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 343.85 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 157456010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).