1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone

C22H34N2O3 — CID 29339333

IUPAC1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCC[C@H]1CCN1CCCCCC1
InChIInChI=1S/C22H34N2O3/c1-26-20-11-4-5-12-21(20)27-18-22(25)24-16-9-6-10-19(24)13-17-23-14-7-2-3-8-15-23/h4-5,11-12,19H,2-3,6-10,13-18H2,1H3/t19-/m0/s1
InChIKeyCQLYCVQJVCBCAY-IBGZPJMESA-N
MW374.53 g/mol
LogP3.72
Rot. Bonds7

About 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 29339333) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID29339333
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCC[C@H]1CCN1CCCCCC1
InChIInChI=1S/C22H34N2O3/c1-26-20-11-4-5-12-21(20)27-18-22(25)24-16-9-6-10-19(24)13-17-23-14-7-2-3-8-15-23/h4-5,11-12,19H,2-3,6-10,13-18H2,1H3/t19-/m0/s1
InChIKeyCQLYCVQJVCBCAY-IBGZPJMESA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
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
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-1-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
CID 46957283
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 17013771
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
3-methoxy-1-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 95111813
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 29339333) is 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCCC[C@H]1CCN1CCCCCC1.
What is the InChIKey of 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is CQLYCVQJVCBCAY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O3/c1-26-20-11-4-5-12-21(20)27-18-22(25)24-16-9-6-10-19(24)13-17-23-14-7-2-3-8-15-23/h4-5,11-12,19H,2-3,6-10,13-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 374.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 29339333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).