(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone

C21H24ClNO3 — CID 42344821

IUPAC(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1cccc(O)c1CN1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1
InChIInChI=1S/C21H24ClNO3/c1-14-11-16(22)8-9-17(14)21(25)15-5-4-10-23(12-15)13-18-19(24)6-3-7-20(18)26-2/h3,6-9,11,15,24H,4-5,10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyNOKDNSHRGFDHBX-OAHLLOKOSA-N
MW373.88 g/mol
LogP4.46
Rot. Bonds5

About (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone

(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 42344821) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID42344821
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1cccc(O)c1CN1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1
InChIInChI=1S/C21H24ClNO3/c1-14-11-16(22)8-9-17(14)21(25)15-5-4-10-23(12-15)13-18-19(24)6-3-7-20(18)26-2/h3,6-9,11,15,24H,4-5,10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyNOKDNSHRGFDHBX-OAHLLOKOSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
CID 42514125
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
CID 45169417
N-[4-[[(3R)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 26407394
(4-chloro-2-methylphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25283002
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
(4-chloro-2-methylphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanone
CID 45205723
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42564503
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]phenyl]imidazolidin-2-one
CID 26395084
(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 25395976

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone (CID 42344821) is (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone is COc1cccc(O)c1CN1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is NOKDNSHRGFDHBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-14-11-16(22)8-9-17(14)21(25)15-5-4-10-23(12-15)13-18-19(24)6-3-7-20(18)26-2/h3,6-9,11,15,24H,4-5,10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone?
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 373.88 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 42344821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).