2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride

C15H21BrClN3O2 — CID 45265924

IUPAC2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
SMILESCC(Br)C(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1.Cl
InChIInChI=1S/C15H20BrN3O2.ClH/c1-11(16)14(20)17-13-5-3-4-12(10-13)15(21)19-8-6-18(2)7-9-19;/h3-5,10-11H,6-9H2,1-2H3,(H,17,20);1H
InChIKeyBDENVOAUCSEPGZ-UHFFFAOYSA-N
MW390.71 g/mol
LogP2.22
Rot. Bonds3

About 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride

2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride (PubChem CID 45265924) has the molecular formula C15H21BrClN3O2 and a molecular weight of 390.71 g/mol. Its IUPAC name is 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
PubChem CID45265924
Molecular FormulaC15H21BrClN3O2
Molecular Weight390.71 g/mol
Exact Mass389.05
IUPAC Name2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
SMILESCC(Br)C(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1.Cl
InChIInChI=1S/C15H20BrN3O2.ClH/c1-11(16)14(20)17-13-5-3-4-12(10-13)15(21)19-8-6-18(2)7-9-19;/h3-5,10-11H,6-9H2,1-2H3,(H,17,20);1H
InChIKeyBDENVOAUCSEPGZ-UHFFFAOYSA-N
XLogP2.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 52.22
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

3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749
N-(3-acetamidophenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053601
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
N-(3,5-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053558
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 107903159
3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 26158318
4-(3-acetamidobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38724570
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea
CID 97443912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride?
The IUPAC name of 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride (CID 45265924) is 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride is CC(Br)C(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1.Cl.
What is the InChIKey of 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride?
The InChIKey is BDENVOAUCSEPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2.ClH/c1-11(16)14(20)17-13-5-3-4-12(10-13)15(21)19-8-6-18(2)7-9-19;/h3-5,10-11H,6-9H2,1-2H3,(H,17,20);1H.
What are the key properties of 2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride?
2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride has a molecular weight of 390.71 g/mol, XLogP of 2.22, 3 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-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 45265924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).