2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C24H34ClN3O3 — CID 86890820

IUPAC2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CC1
InChIInChI=1S/C24H34ClN3O3/c1-19(22(29)27-10-3-2-4-11-27)26-12-14-28(15-13-26)23(30)24(8-16-31-17-9-24)20-6-5-7-21(25)18-20/h5-7,18-19H,2-4,8-17H2,1H3
InChIKeyJKDKBECXGTUHNQ-UHFFFAOYSA-N
MW448.01 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 86890820) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID86890820
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CC1
InChIInChI=1S/C24H34ClN3O3/c1-19(22(29)27-10-3-2-4-11-27)26-12-14-28(15-13-26)23(30)24(8-16-31-17-9-24)20-6-5-7-21(25)18-20/h5-7,18-19H,2-4,8-17H2,1H3
InChIKeyJKDKBECXGTUHNQ-UHFFFAOYSA-N
XLogP2.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

[1-(3-chlorophenyl)cyclopentyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55687550
2-[4-[1-(3-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47020973
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
[4-(3-chlorophenyl)oxan-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563572
[4-(3-chlorophenyl)oxan-4-yl]-[(3S)-3-methyl-3-propylpiperidin-1-yl]methanone
CID 95782823
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 92984644
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 119516866
[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 60564252
[1-(3-chlorophenyl)cyclohexyl]-piperazin-1-ylmethanone
CID 119401673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 86890820) is 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)N1CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CC1.
What is the InChIKey of 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is JKDKBECXGTUHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-19(22(29)27-10-3-2-4-11-27)26-12-14-28(15-13-26)23(30)24(8-16-31-17-9-24)20-6-5-7-21(25)18-20/h5-7,18-19H,2-4,8-17H2,1H3.
What are the key properties of 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 448.01 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 86890820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).