4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide

C22H28BrN5O2 — CID 42767278

IUPAC4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C22H28BrN5O2/c1-2-3-11-24-22(30)28-14-12-27(13-15-28)20-9-7-18(8-10-20)25-21(29)26-19-6-4-5-17(23)16-19/h4-10,16H,2-3,11-15H2,1H3,(H,24,30)(H2,25,26,29)
InChIKeyRMCCLJIJXVDFDL-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.72
Rot. Bonds6

About 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide

4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide (PubChem CID 42767278) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide
PubChem CID42767278
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Name4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C22H28BrN5O2/c1-2-3-11-24-22(30)28-14-12-27(13-15-28)20-9-7-18(8-10-20)25-21(29)26-19-6-4-5-17(23)16-19/h4-10,16H,2-3,11-15H2,1H3,(H,24,30)(H2,25,26,29)
InChIKeyRMCCLJIJXVDFDL-UHFFFAOYSA-N
XLogP4.72
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide 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-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4310467
N-butyl-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 3970845
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
N-butyl-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4043726
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
4-(3-aminophenyl)-N-butylpiperazine-1-carboxamide
CID 43461735
1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 3295410
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
4-(4-acetamidophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110204
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide (CID 42767278) is 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)CC1.
What is the InChIKey of 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide?
The InChIKey is RMCCLJIJXVDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-2-3-11-24-22(30)28-14-12-27(13-15-28)20-9-7-18(8-10-20)25-21(29)26-19-6-4-5-17(23)16-19/h4-10,16H,2-3,11-15H2,1H3,(H,24,30)(H2,25,26,29).
What are the key properties of 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide?
4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide has a molecular weight of 474.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide is sourced from PubChem (CID 42767278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).