[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone

C20H22ClNO2 — CID 160998375

IUPAC[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC([C@H](O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C20H22ClNO2/c1-14-4-6-16(7-5-14)20(24)22-12-2-3-17(13-22)19(23)15-8-10-18(21)11-9-15/h4-11,17,19,23H,2-3,12-13H2,1H3/t17?,19-/m1/s1
InChIKeyTVNUAXDCZQWTFI-WHCXFUJUSA-N
MW343.85 g/mol
LogP4.23
Rot. Bonds3

About [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone

[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 160998375) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID160998375
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC([C@H](O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C20H22ClNO2/c1-14-4-6-16(7-5-14)20(24)22-12-2-3-17(13-22)19(23)15-8-10-18(21)11-9-15/h4-11,17,19,23H,2-3,12-13H2,1H3/t17?,19-/m1/s1
InChIKeyTVNUAXDCZQWTFI-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-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 157456010
4-chloro-N-[1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 68593380
[4-(dimethylamino)phenyl]-[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 16671625
1-(4-chlorobenzoyl)-N-cyclopropyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46592114
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
N-(4-chlorophenyl)-4-(3-methylpiperidine-1-carbonyl)benzamide
CID 109048985
1-(4-chlorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]piperidine-3-carboxamide
CID 4202434
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[3-(methoxymethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 90504931
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310

Frequently Asked Questions

What is the IUPAC name of [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 160998375) is [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC([C@H](O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is TVNUAXDCZQWTFI-WHCXFUJUSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-14-4-6-16(7-5-14)20(24)22-12-2-3-17(13-22)19(23)15-8-10-18(21)11-9-15/h4-11,17,19,23H,2-3,12-13H2,1H3/t17?,19-/m1/s1.
What are the key properties of [3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)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-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 160998375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).