4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide

C12H22ClN3O2 — CID 62778045

IUPAC4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide
SMILESCCC(C)N1CCN(C(=O)NC(=O)C(C)Cl)CC1
InChIInChI=1S/C12H22ClN3O2/c1-4-9(2)15-5-7-16(8-6-15)12(18)14-11(17)10(3)13/h9-10H,4-8H2,1-3H3,(H,14,17,18)
InChIKeySPOMGSFNRSBYIZ-UHFFFAOYSA-N
MW275.78 g/mol
LogP1.27
Rot. Bonds3

About 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide

4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide (PubChem CID 62778045) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide
PubChem CID62778045
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide
SMILESCCC(C)N1CCN(C(=O)NC(=O)C(C)Cl)CC1
InChIInChI=1S/C12H22ClN3O2/c1-4-9(2)15-5-7-16(8-6-15)12(18)14-11(17)10(3)13/h9-10H,4-8H2,1-3H3,(H,14,17,18)
InChIKeySPOMGSFNRSBYIZ-UHFFFAOYSA-N
XLogP1.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropanoyl)azetidine-1-carboxamide
CID 126980646
N-(2-chloropropanoyl)piperidine-1-carboxamide
CID 43146338
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate
CID 43328968
(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80757592
1-[(4-butan-2-ylpiperazine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 62777140
4-butan-2-yl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113104196
6-[(4-butan-2-ylpiperazine-1-carbonyl)amino]hexanoic acid
CID 62775914
4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113104199
2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one
CID 114328618
N-(3-acetamidophenyl)-4-butan-2-ylpiperazine-1-carboxamide
CID 113104244

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide?
The IUPAC name of 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide (CID 62778045) is 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide?
The canonical SMILES for 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide is CCC(C)N1CCN(C(=O)NC(=O)C(C)Cl)CC1.
What is the InChIKey of 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide?
The InChIKey is SPOMGSFNRSBYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-4-9(2)15-5-7-16(8-6-15)12(18)14-11(17)10(3)13/h9-10H,4-8H2,1-3H3,(H,14,17,18).
What are the key properties of 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide?
4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide has a molecular weight of 275.78 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 62778045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).