(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone

C16H22ClNO3 — CID 78768166

IUPAC(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C16H22ClNO3/c1-4-21-15-13(17)9-12(10-14(15)20-3)16(19)18-7-5-11(2)6-8-18/h9-11H,4-8H2,1-3H3
InChIKeyKGMVYESPXBURBN-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.62
Rot. Bonds4

About (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone

(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 78768166) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
PubChem CID78768166
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C16H22ClNO3/c1-4-21-15-13(17)9-12(10-14(15)20-3)16(19)18-7-5-11(2)6-8-18/h9-11H,4-8H2,1-3H3
InChIKeyKGMVYESPXBURBN-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253798
N-[1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34340171
N-[1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33168370
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571
(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971306
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134045871

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone (CID 78768166) is (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone is CCOc1c(Cl)cc(C(=O)N2CCC(C)CC2)cc1OC.
What is the InChIKey of (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KGMVYESPXBURBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-4-21-15-13(17)9-12(10-14(15)20-3)16(19)18-7-5-11(2)6-8-18/h9-11H,4-8H2,1-3H3.
What are the key properties of (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 311.81 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 78768166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).