N-(3-bromophenyl)-4-(4-nitroanilino)butanamide

C16H16BrN3O3 — CID 29199698

IUPACN-(3-bromophenyl)-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1
InChIInChI=1S/C16H16BrN3O3/c17-12-3-1-4-14(11-12)19-16(21)5-2-10-18-13-6-8-15(9-7-13)20(22)23/h1,3-4,6-9,11,18H,2,5,10H2,(H,19,21)
InChIKeyPCOIWWDWMZVCLI-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.19
Rot. Bonds7

About N-(3-bromophenyl)-4-(4-nitroanilino)butanamide

N-(3-bromophenyl)-4-(4-nitroanilino)butanamide (PubChem CID 29199698) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(4-nitroanilino)butanamide
PubChem CID29199698
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC NameN-(3-bromophenyl)-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1
InChIInChI=1S/C16H16BrN3O3/c17-12-3-1-4-14(11-12)19-16(21)5-2-10-18-13-6-8-15(9-7-13)20(22)23/h1,3-4,6-9,11,18H,2,5,10H2,(H,19,21)
InChIKeyPCOIWWDWMZVCLI-UHFFFAOYSA-N
XLogP4.19
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-bromophenyl)-4-(4-nitroanilino)butanamide 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-(3-bromophenyl)-3-(4-fluoroanilino)propanamide
CID 109037759
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
4-(3-bromophenoxy)-N-(3-nitrophenyl)butanamide
CID 7965665
N-(3-bromophenyl)-3-(4-cyanoanilino)propanamide
CID 109042157
N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(3-bromophenyl)-4-(4-nitroanilino)butanamide (CID 29199698) is N-(3-bromophenyl)-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(3-bromophenyl)-4-(4-nitroanilino)butanamide is O=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-4-(4-nitroanilino)butanamide?
The InChIKey is PCOIWWDWMZVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c17-12-3-1-4-14(11-12)19-16(21)5-2-10-18-13-6-8-15(9-7-13)20(22)23/h1,3-4,6-9,11,18H,2,5,10H2,(H,19,21).
What are the key properties of N-(3-bromophenyl)-4-(4-nitroanilino)butanamide?
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide has a molecular weight of 378.23 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 29199698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).