2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone

C23H36N2O3 — CID 110830029

IUPAC2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CCC(CCN3CCCCCC3)CC2)cc1OC
InChIInChI=1S/C23H36N2O3/c1-27-22-8-7-20(17-23(22)28-2)21(26)18-25-15-10-19(11-16-25)9-14-24-12-5-3-4-6-13-24/h7-8,17,19H,3-6,9-16,18H2,1-2H3
InChIKeyGSHSKLWKPREZNO-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.86
Rot. Bonds8

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

2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 110830029) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID110830029
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CCC(CCN3CCCCCC3)CC2)cc1OC
InChIInChI=1S/C23H36N2O3/c1-27-22-8-7-20(17-23(22)28-2)21(26)18-25-15-10-19(11-16-25)9-14-24-12-5-3-4-6-13-24/h7-8,17,19H,3-6,9-16,18H2,1-2H3
InChIKeyGSHSKLWKPREZNO-UHFFFAOYSA-N
XLogP3.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4-(2-cyclohexylethyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 168948500
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828107
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 13034669
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone (CID 110830029) is 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CN2CCC(CCN3CCCCCC3)CC2)cc1OC.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is GSHSKLWKPREZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-27-22-8-7-20(17-23(22)28-2)21(26)18-25-15-10-19(11-16-25)9-14-24-12-5-3-4-6-13-24/h7-8,17,19H,3-6,9-16,18H2,1-2H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone?
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 388.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 110830029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).