1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone

C20H26Cl2N2O3 — CID 55466170

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)ccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H26Cl2N2O3/c21-16-5-6-17(22)18(13-16)27-14-19(25)23-11-7-15(8-12-23)20(26)24-9-3-1-2-4-10-24/h5-6,13,15H,1-4,7-12,14H2
InChIKeyQRCZPKWKIZFTPS-UHFFFAOYSA-N
MW413.35 g/mol
LogP4.01
Rot. Bonds4

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone (PubChem CID 55466170) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
PubChem CID55466170
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)ccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H26Cl2N2O3/c21-16-5-6-17(22)18(13-16)27-14-19(25)23-11-7-15(8-12-23)20(26)24-9-3-1-2-4-10-24/h5-6,13,15H,1-4,7-12,14H2
InChIKeyQRCZPKWKIZFTPS-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55672943
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[2-(2,5-dichlorophenoxy)acetyl]-N,N-dimethylpiperidine-4-carboxamide
CID 99165656
(3R)-1-[2-(2,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 8578422
2-(2-chloro-4-phenylphenoxy)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 17436000
2-(2,5-dichlorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119542676
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone;hydrochloride
CID 119621657
2-(2,5-dichlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43394139
1-[2-(2,5-dichlorophenoxy)acetyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 60547252
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119394834

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone (CID 55466170) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone is O=C(COc1cc(Cl)ccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
The InChIKey is QRCZPKWKIZFTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3/c21-16-5-6-17(22)18(13-16)27-14-19(25)23-11-7-15(8-12-23)20(26)24-9-3-1-2-4-10-24/h5-6,13,15H,1-4,7-12,14H2.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone has a molecular weight of 413.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone is sourced from PubChem (CID 55466170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).