4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide

C13H24BrN3O2 — CID 62855786

IUPAC4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide
SMILESCCC(Br)C(=O)N1CCN(C(=O)N(CC)CC)CC1
InChIInChI=1S/C13H24BrN3O2/c1-4-11(14)12(18)16-7-9-17(10-8-16)13(19)15(5-2)6-3/h11H,4-10H2,1-3H3
InChIKeyNPQHAEUAESCEEK-UHFFFAOYSA-N
MW334.26 g/mol
LogP1.77
Rot. Bonds4

About 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide

4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide (PubChem CID 62855786) has the molecular formula C13H24BrN3O2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide
PubChem CID62855786
Molecular FormulaC13H24BrN3O2
Molecular Weight334.26 g/mol
Exact Mass333.11
IUPAC Name4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide
SMILESCCC(Br)C(=O)N1CCN(C(=O)N(CC)CC)CC1
InChIInChI=1S/C13H24BrN3O2/c1-4-11(14)12(18)16-7-9-17(10-8-16)13(19)15(5-2)6-3/h11H,4-10H2,1-3H3
InChIKeyNPQHAEUAESCEEK-UHFFFAOYSA-N
XLogP1.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
4-(3-amino-2-methoxypropanoyl)-N,N-diethylpiperazine-1-carboxamide
CID 106112145
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
4-(3-amino-2-methylpropanoyl)-N,N-diethylpiperazine-1-carboxamide
CID 55104467
N,N-diethyl-4-[2-(methanesulfonamido)propanoyl]piperazine-1-carboxamide
CID 47924801
4-[(2S)-2-amino-4-methylpentanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 61162840
4-(2,4-diamino-4-oxobutanoyl)-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 119956526
N,N-diethyl-4-propan-2-ylsulfonylpiperazine-1-carboxamide
CID 61356858
N,N-diethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 116654802
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
CID 62855599
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 107216545

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide (CID 62855786) is 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide is CCC(Br)C(=O)N1CCN(C(=O)N(CC)CC)CC1.
What is the InChIKey of 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is NPQHAEUAESCEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O2/c1-4-11(14)12(18)16-7-9-17(10-8-16)13(19)15(5-2)6-3/h11H,4-10H2,1-3H3.
What are the key properties of 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide?
4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 334.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobutanoyl)-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 62855786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).