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

C13H26BrN3O — CID 61251741

IUPAC2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCC(C)C(Br)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C13H26BrN3O/c1-11(2)12(14)13(18)15-5-4-6-17-9-7-16(3)8-10-17/h11-12H,4-10H2,1-3H3,(H,15,18)
InChIKeyPYLICIUCGHNISL-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.16
Rot. Bonds6

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

2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 61251741) has the molecular formula C13H26BrN3O and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID61251741
Molecular FormulaC13H26BrN3O
Molecular Weight320.27 g/mol
Exact Mass319.13
IUPAC Name2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCC(C)C(Br)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C13H26BrN3O/c1-11(2)12(14)13(18)15-5-4-6-17-9-7-16(3)8-10-17/h11-12H,4-10H2,1-3H3,(H,15,18)
InChIKeyPYLICIUCGHNISL-UHFFFAOYSA-N
XLogP1.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.16
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-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 62854713
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
tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate
CID 86921647
ethane;2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 178091821
2-bromo-3-methyl-N-(4-methylpiperazin-1-yl)butanamide
CID 83011685
2-[3-(4-methylpiperazin-1-yl)propylamino]propanoic acid
CID 66172084
(2R)-2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 78972093
(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide
CID 126654108

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 61251741) is 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CC(C)C(Br)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is PYLICIUCGHNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrN3O/c1-11(2)12(14)13(18)15-5-4-6-17-9-7-16(3)8-10-17/h11-12H,4-10H2,1-3H3,(H,15,18).
What are the key properties of 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide has a molecular weight of 320.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 61251741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).