1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone

C23H35ClN2O2 — CID 17013771

IUPAC1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCCCC2CCN2CCCCCC2)cc(C)c1Cl
InChIInChI=1S/C23H35ClN2O2/c1-18-15-21(16-19(2)23(18)24)28-17-22(27)26-13-8-5-9-20(26)10-14-25-11-6-3-4-7-12-25/h15-16,20H,3-14,17H2,1-2H3
InChIKeyQEKNDGZMTJBXMH-UHFFFAOYSA-N
MW407.00 g/mol
LogP4.98
Rot. Bonds6

About 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone

1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone (PubChem CID 17013771) has the molecular formula C23H35ClN2O2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
PubChem CID17013771
Molecular FormulaC23H35ClN2O2
Molecular Weight407.00 g/mol
Exact Mass406.24
IUPAC Name1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCCCC2CCN2CCCCCC2)cc(C)c1Cl
InChIInChI=1S/C23H35ClN2O2/c1-18-15-21(16-19(2)23(18)24)28-17-22(27)26-13-8-5-9-20(26)10-14-25-11-6-3-4-7-12-25/h15-16,20H,3-14,17H2,1-2H3
InChIKeyQEKNDGZMTJBXMH-UHFFFAOYSA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone with MolForge

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985380
2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 26819196
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
2-(4-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52984439
2-(3-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone
CID 45143493
1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 29339333
2-(4-chloro-3-methylphenoxy)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741845
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
3-methoxy-1-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 95111813
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
1-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 95111821
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone (CID 17013771) is 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone is Cc1cc(OCC(=O)N2CCCCC2CCN2CCCCCC2)cc(C)c1Cl.
What is the InChIKey of 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The InChIKey is QEKNDGZMTJBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O2/c1-18-15-21(16-19(2)23(18)24)28-17-22(27)26-13-8-5-9-20(26)10-14-25-11-6-3-4-7-12-25/h15-16,20H,3-14,17H2,1-2H3.
What are the key properties of 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone has a molecular weight of 407.00 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 17013771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).