1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one

C20H30ClN2O+ — CID 158950032

IUPAC1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
SMILESCC[N+]1(C2CCCN(c3c(C)cc(Cl)cc3C)C2=O)CCCCC1
InChIInChI=1S/C20H30ClN2O/c1-4-23(11-6-5-7-12-23)18-9-8-10-22(20(18)24)19-15(2)13-17(21)14-16(19)3/h13-14,18H,4-12H2,1-3H3/q+1
InChIKeyYUTYFXZQJJJFSK-UHFFFAOYSA-N
MW349.93 g/mol
LogP4.47
Rot. Bonds3

About 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one

1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one (PubChem CID 158950032) has the molecular formula C20H30ClN2O+ and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
PubChem CID158950032
Molecular FormulaC20H30ClN2O+
Molecular Weight349.93 g/mol
Exact Mass349.20
IUPAC Name1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
SMILESCC[N+]1(C2CCCN(c3c(C)cc(Cl)cc3C)C2=O)CCCCC1
InChIInChI=1S/C20H30ClN2O/c1-4-23(11-6-5-7-12-23)18-9-8-10-22(20(18)24)19-15(2)13-17(21)14-16(19)3/h13-14,18H,4-12H2,1-3H3/q+1
InChIKeyYUTYFXZQJJJFSK-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one?
The IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one (CID 158950032) is 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one.
What is the SMILES notation for 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one?
The canonical SMILES for 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one is CC[N+]1(C2CCCN(c3c(C)cc(Cl)cc3C)C2=O)CCCCC1.
What is the InChIKey of 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one?
The InChIKey is YUTYFXZQJJJFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN2O/c1-4-23(11-6-5-7-12-23)18-9-8-10-22(20(18)24)19-15(2)13-17(21)14-16(19)3/h13-14,18H,4-12H2,1-3H3/q+1.
What are the key properties of 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one?
1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one has a molecular weight of 349.93 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one is sourced from PubChem (CID 158950032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).