N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide

C22H26BrN3O2 — CID 130255020

IUPACN-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide
SMILESCCCC(=O)N1CCN(Cc2cccc(C(=O)Nc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C22H26BrN3O2/c1-2-5-21(27)26-12-10-25(11-13-26)16-17-6-3-7-18(14-17)22(28)24-20-9-4-8-19(23)15-20/h3-4,6-9,14-15H,2,5,10-13,16H2,1H3,(H,24,28)
InChIKeyAUYIGNKNIHJUJM-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.15
Rot. Bonds6

About N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide

N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide (PubChem CID 130255020) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide
PubChem CID130255020
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC NameN-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide
SMILESCCCC(=O)N1CCN(Cc2cccc(C(=O)Nc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C22H26BrN3O2/c1-2-5-21(27)26-12-10-25(11-13-26)16-17-6-3-7-18(14-17)22(28)24-20-9-4-8-19(23)15-20/h3-4,6-9,14-15H,2,5,10-13,16H2,1H3,(H,24,28)
InChIKeyAUYIGNKNIHJUJM-UHFFFAOYSA-N
XLogP4.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120613822
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905
N-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 46769268
4-bromo-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60579919
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55843395

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide (CID 130255020) is N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide is CCCC(=O)N1CCN(Cc2cccc(C(=O)Nc3cccc(Br)c3)c2)CC1.
What is the InChIKey of N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide?
The InChIKey is AUYIGNKNIHJUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-2-5-21(27)26-12-10-25(11-13-26)16-17-6-3-7-18(14-17)22(28)24-20-9-4-8-19(23)15-20/h3-4,6-9,14-15H,2,5,10-13,16H2,1H3,(H,24,28).
What are the key properties of N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide?
N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide has a molecular weight of 444.37 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 130255020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).