2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

C12H24BrN3O — CID 62854713

IUPAC2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(Br)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C12H24BrN3O/c1-3-11(13)12(17)14-5-4-6-16-9-7-15(2)8-10-16/h11H,3-10H2,1-2H3,(H,14,17)
InChIKeyYCKSQGAKKGGFKQ-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.91
Rot. Bonds6

About 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 62854713) has the molecular formula C12H24BrN3O and a molecular weight of 306.25 g/mol. Its IUPAC name is 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID62854713
Molecular FormulaC12H24BrN3O
Molecular Weight306.25 g/mol
Exact Mass305.11
IUPAC Name2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(Br)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C12H24BrN3O/c1-3-11(13)12(17)14-5-4-6-16-9-7-15(2)8-10-16/h11H,3-10H2,1-2H3,(H,14,17)
InChIKeyYCKSQGAKKGGFKQ-UHFFFAOYSA-N
XLogP0.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 61251741
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 55104284
2-bromo-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 114328411
N-[4-(4-methylpiperazin-1-yl)butyl]acetamide
CID 110459248
N-[3-(4-methylpiperazin-1-yl)propyl]-3-oxobutanamide
CID 61251319
2,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 60707604
2-ethyl-N-[5-(4-ethylpiperazin-1-yl)pentyl]butanamide
CID 110441795
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 99952119
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 61251743
(2R)-2-(2-methylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486249
ethane;2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 178091821
N-butyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109012187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 62854713) is 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CCC(Br)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is YCKSQGAKKGGFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrN3O/c1-3-11(13)12(17)14-5-4-6-16-9-7-15(2)8-10-16/h11H,3-10H2,1-2H3,(H,14,17).
What are the key properties of 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide has a molecular weight of 306.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 62854713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).