2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C24H33ClN2O4 — CID 110078891

IUPAC2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1
InChIInChI=1S/C24H33ClN2O4/c25-20-5-4-6-21(16-20)31-22-7-12-27(24(29)18-8-13-30-14-9-18)17-19(22)15-23(28)26-10-2-1-3-11-26/h4-6,16,18-19,22H,1-3,7-15,17H2/t19-,22-/m0/s1
InChIKeySEYSKXQTRRXSNG-UGKGYDQZSA-N
MW448.99 g/mol
LogP3.77
Rot. Bonds5

About 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110078891) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110078891
Molecular FormulaC24H33ClN2O4
Molecular Weight448.99 g/mol
Exact Mass448.21
IUPAC Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1
InChIInChI=1S/C24H33ClN2O4/c25-20-5-4-6-21(16-20)31-22-7-12-27(24(29)18-8-13-30-14-9-18)17-19(22)15-23(28)26-10-2-1-3-11-26/h4-6,16,18-19,22H,1-3,7-15,17H2/t19-,22-/m0/s1
InChIKeySEYSKXQTRRXSNG-UGKGYDQZSA-N
XLogP3.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110078576
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
CID 110079250
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110079268
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078373
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 110079288

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110078891) is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1.
What is the InChIKey of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is SEYSKXQTRRXSNG-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c25-20-5-4-6-21(16-20)31-22-7-12-27(24(29)18-8-13-30-14-9-18)17-19(22)15-23(28)26-10-2-1-3-11-26/h4-6,16,18-19,22H,1-3,7-15,17H2/t19-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 448.99 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110078891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).