[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid

C14H18ClN3O3 — CID 122602624

IUPAC[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1Cl)C(=O)N1CCNCC1
InChIInChI=1S/C14H18ClN3O3/c15-11-4-2-1-3-10(11)9-12(17-14(20)21)13(19)18-7-5-16-6-8-18/h1-4,12,16-17H,5-9H2,(H,20,21)
InChIKeyIQHSNAPSUDCZAM-UHFFFAOYSA-N
MW311.77 g/mol
LogP0.95
Rot. Bonds4

About [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid

[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid (PubChem CID 122602624) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid
PubChem CID122602624
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1Cl)C(=O)N1CCNCC1
InChIInChI=1S/C14H18ClN3O3/c15-11-4-2-1-3-10(11)9-12(17-14(20)21)13(19)18-7-5-16-6-8-18/h1-4,12,16-17H,5-9H2,(H,20,21)
InChIKeyIQHSNAPSUDCZAM-UHFFFAOYSA-N
XLogP0.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
3-(2-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997146
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430
2-methyl-N-(4-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl)benzamide
CID 119402573
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 109378493
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 142918368
(3R)-N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 66616038
2-amino-2-(2-chlorophenyl)-1-piperazin-1-ylethanone
CID 82511893
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid?
The IUPAC name of [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid (CID 122602624) is [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid is O=C(O)NC(Cc1ccccc1Cl)C(=O)N1CCNCC1.
What is the InChIKey of [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid?
The InChIKey is IQHSNAPSUDCZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-11-4-2-1-3-10(11)9-12(17-14(20)21)13(19)18-7-5-16-6-8-18/h1-4,12,16-17H,5-9H2,(H,20,21).
What are the key properties of [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid?
[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid has a molecular weight of 311.77 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 122602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).