1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone

C19H28ClN3O2 — CID 124750688

IUPAC1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@H]1CCN(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C19H28ClN3O2/c1-21(2)17-7-10-22(13-17)14-18(24)23-11-8-19(25,9-12-23)15-3-5-16(20)6-4-15/h3-6,17,25H,7-14H2,1-2H3/t17-/m0/s1
InChIKeyDRRBSGHUWLQUSW-KRWDZBQOSA-N
MW365.91 g/mol
LogP1.79
Rot. Bonds4

About 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone

1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 124750688) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
PubChem CID124750688
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@H]1CCN(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C19H28ClN3O2/c1-21(2)17-7-10-22(13-17)14-18(24)23-11-8-19(25,9-12-23)15-3-5-16(20)6-4-15/h3-6,17,25H,7-14H2,1-2H3/t17-/m0/s1
InChIKeyDRRBSGHUWLQUSW-KRWDZBQOSA-N
XLogP1.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91835454
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124755816
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 124750043
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 74236646
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91783558
4-(4-chlorophenyl)-1-ethylpiperidin-4-ol
CID 60895332
2-(4-chloroindol-1-yl)-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethanone
CID 39313404
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
CID 91829225
(3R)-3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 124876525
(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42569645

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone (CID 124750688) is 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone is CN(C)[C@H]1CCN(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is DRRBSGHUWLQUSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-21(2)17-7-10-22(13-17)14-18(24)23-11-8-19(25,9-12-23)15-3-5-16(20)6-4-15/h3-6,17,25H,7-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 365.91 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124750688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).