(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C15H20ClNO4 — CID 60957621

IUPAC(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CO)CC2)cc(Cl)c1OC
InChIInChI=1S/C15H20ClNO4/c1-20-13-8-11(7-12(16)14(13)21-2)15(19)17-5-3-10(9-18)4-6-17/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyHPRZBWSRZGGDOC-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.20
Rot. Bonds4

About (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 60957621) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID60957621
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CO)CC2)cc(Cl)c1OC
InChIInChI=1S/C15H20ClNO4/c1-20-13-8-11(7-12(16)14(13)21-2)15(19)17-5-3-10(9-18)4-6-17/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyHPRZBWSRZGGDOC-UHFFFAOYSA-N
XLogP2.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543951
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 60957621) is (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(CO)CC2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is HPRZBWSRZGGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-20-13-8-11(7-12(16)14(13)21-2)15(19)17-5-3-10(9-18)4-6-17/h7-8,10,18H,3-6,9H2,1-2H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 313.78 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 60957621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).