1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone

C19H28ClN2O2+ — CID 7203954

IUPAC1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC([NH+]2CCCCCC2)CC1
InChIInChI=1S/C19H27ClN2O2/c20-16-5-7-18(8-6-16)24-15-19(23)22-13-9-17(10-14-22)21-11-3-1-2-4-12-21/h5-8,17H,1-4,9-15H2/p+1
InChIKeyQTRSGYCTXLZASX-UHFFFAOYSA-O
MW351.90 g/mol
LogP2.17
Rot. Bonds4

About 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 7203954) has the molecular formula C19H28ClN2O2+ and a molecular weight of 351.90 g/mol. Its IUPAC name is 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID7203954
Molecular FormulaC19H28ClN2O2+
Molecular Weight351.90 g/mol
Exact Mass351.18
IUPAC Name1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC([NH+]2CCCCCC2)CC1
InChIInChI=1S/C19H27ClN2O2/c20-16-5-7-18(8-6-16)24-15-19(23)22-13-9-17(10-14-22)21-11-3-1-2-4-12-21/h5-8,17H,1-4,9-15H2/p+1
InChIKeyQTRSGYCTXLZASX-UHFFFAOYSA-O
XLogP2.17
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2355354
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
2-(4-chlorophenoxy)-1-[4-(oxolan-3-yl)piperidin-1-yl]ethanone
CID 136530092
1-[2-(4-chlorophenoxy)acetyl]-N-cyclopropylpiperidine-4-carboxamide
CID 113002538
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 7203954) is 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1)N1CCC([NH+]2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is QTRSGYCTXLZASX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27ClN2O2/c20-16-5-7-18(8-6-16)24-15-19(23)22-13-9-17(10-14-22)21-11-3-1-2-4-12-21/h5-8,17H,1-4,9-15H2/p+1.
What are the key properties of 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 351.90 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 7203954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).