4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide

C23H21BrN4O4 — CID 42700604

IUPAC4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
SMILESO=C(NCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O4/c24-18-9-7-17(8-10-18)22(29)25-15-4-16-27(20-5-2-1-3-6-20)23(30)26-19-11-13-21(14-12-19)28(31)32/h1-3,5-14H,4,15-16H2,(H,25,29)(H,26,30)
InChIKeyIXOCOTGBPXJSEM-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.22
Rot. Bonds8

About 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide

4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide (PubChem CID 42700604) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
PubChem CID42700604
Molecular FormulaC23H21BrN4O4
Molecular Weight497.35 g/mol
Exact Mass496.07
IUPAC Name4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
SMILESO=C(NCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O4/c24-18-9-7-17(8-10-18)22(29)25-15-4-16-27(20-5-2-1-3-6-20)23(30)26-19-11-13-21(14-12-19)28(31)32/h1-3,5-14H,4,15-16H2,(H,25,29)(H,26,30)
InChIKeyIXOCOTGBPXJSEM-UHFFFAOYSA-N
XLogP5.22
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.22
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'}

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Related Compounds

4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
CID 42702781
2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
CID 7201824
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42702208
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
CID 177420142
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide
CID 42705325

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide (CID 42700604) is 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide is O=C(NCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide?
The InChIKey is IXOCOTGBPXJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4/c24-18-9-7-17(8-10-18)22(29)25-15-4-16-27(20-5-2-1-3-6-20)23(30)26-19-11-13-21(14-12-19)28(31)32/h1-3,5-14H,4,15-16H2,(H,25,29)(H,26,30).
What are the key properties of 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide?
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide has a molecular weight of 497.35 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide is sourced from PubChem (CID 42700604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).