2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C19H28ClN3O2 — CID 154704360

IUPAC2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C19H28ClN3O2/c1-15-3-2-4-16(13-15)19(22-7-5-17(24)6-8-22)23-11-9-21(10-12-23)18(25)14-20/h2-4,13,17,19,24H,5-12,14H2,1H3
InChIKeyKYMSIQSMUHOTGU-UHFFFAOYSA-N
MW365.91 g/mol
LogP1.83
Rot. Bonds4

About 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 154704360) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID154704360
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C19H28ClN3O2/c1-15-3-2-4-16(13-15)19(22-7-5-17(24)6-8-22)23-11-9-21(10-12-23)18(25)14-20/h2-4,13,17,19,24H,5-12,14H2,1H3
InChIKeyKYMSIQSMUHOTGU-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]piperazin-1-yl]ethanone
CID 154705178
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 2050903
1-[3-hydroxy-3-(3-methylphenyl)propyl]piperidin-4-ol
CID 62623635
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
(3R)-3-(3-methylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709898
(3R)-3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709861
1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone
CID 154705417
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110708807
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 154704360) is 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1.
What is the InChIKey of 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KYMSIQSMUHOTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-15-3-2-4-16(13-15)19(22-7-5-17(24)6-8-22)23-11-9-21(10-12-23)18(25)14-20/h2-4,13,17,19,24H,5-12,14H2,1H3.
What are the key properties of 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 365.91 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 154704360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).