1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone

C22H31ClN2O4 — CID 45202036

IUPAC1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone
SMILESCCCOC1CCCN(C(=O)c2cc(Cl)ccc2OC2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C22H31ClN2O4/c1-3-13-28-19-5-4-10-25(15-19)22(27)20-14-17(23)6-7-21(20)29-18-8-11-24(12-9-18)16(2)26/h6-7,14,18-19H,3-5,8-13,15H2,1-2H3
InChIKeyNCMPWSLGQXOFKQ-UHFFFAOYSA-N
MW422.95 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone

1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone (PubChem CID 45202036) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone
PubChem CID45202036
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Name1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone
SMILESCCCOC1CCCN(C(=O)c2cc(Cl)ccc2OC2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C22H31ClN2O4/c1-3-13-28-19-5-4-10-25(15-19)22(27)20-14-17(23)6-7-21(20)29-18-8-11-24(12-9-18)16(2)26/h6-7,14,18-19H,3-5,8-13,15H2,1-2H3
InChIKeyNCMPWSLGQXOFKQ-UHFFFAOYSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170144
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(3S)-1-(5-chloro-2-cyclopentyloxybenzoyl)piperidine-3-carboxylic acid
CID 99623082
(2-fluoro-5-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 62512361
(5-chloro-2-cyclopentyloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541982
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
(5-chloro-2-cyclopentyloxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546509
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
(3-bromo-5-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 103826766
[2-(difluoromethoxy)phenyl]-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 95179553
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
(2-amino-5-hydroxyphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 107074802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone (CID 45202036) is 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone is CCCOC1CCCN(C(=O)c2cc(Cl)ccc2OC2CCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone?
The InChIKey is NCMPWSLGQXOFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4/c1-3-13-28-19-5-4-10-25(15-19)22(27)20-14-17(23)6-7-21(20)29-18-8-11-24(12-9-18)16(2)26/h6-7,14,18-19H,3-5,8-13,15H2,1-2H3.
What are the key properties of 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone?
1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone has a molecular weight of 422.95 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 45202036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).