[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone

C17H24ClNO3 — CID 112759339

IUPAC[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCCC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C17H24ClNO3/c1-12(2)11-22-16-14(18)9-13(10-15(16)21-3)17(20)19-7-5-4-6-8-19/h9-10,12H,4-8,11H2,1-3H3
InChIKeyXXXSOCKYNFCULQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.01
Rot. Bonds5

About [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone (PubChem CID 112759339) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
PubChem CID112759339
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCCC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C17H24ClNO3/c1-12(2)11-22-16-14(18)9-13(10-15(16)21-3)17(20)19-7-5-4-6-8-19/h9-10,12H,4-8,11H2,1-3H3
InChIKeyXXXSOCKYNFCULQ-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
3-chloro-5-methoxy-4-(2-methylpropoxy)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 52692181
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55488391
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543951
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
3-chloro-5-methoxy-4-(2-methylpropoxy)-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 35275877
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768
(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114903

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone (CID 112759339) is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone is COc1cc(C(=O)N2CCCCC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone?
The InChIKey is XXXSOCKYNFCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12(2)11-22-16-14(18)9-13(10-15(16)21-3)17(20)19-7-5-4-6-8-19/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone?
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone has a molecular weight of 325.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 112759339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).