4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide

C27H30ClN3O2 — CID 42700558

IUPAC4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H30ClN3O2/c1-2-3-8-21-11-13-22(14-12-21)26(32)29-19-7-20-31(25-9-5-4-6-10-25)27(33)30-24-17-15-23(28)16-18-24/h4-6,9-18H,2-3,7-8,19-20H2,1H3,(H,29,32)(H,30,33)
InChIKeyVHAIZKAKZMTFAH-UHFFFAOYSA-N
MW464.01 g/mol
LogP6.54
Rot. Bonds10

About 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide

4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide (PubChem CID 42700558) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
PubChem CID42700558
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H30ClN3O2/c1-2-3-8-21-11-13-22(14-12-21)26(32)29-19-7-20-31(25-9-5-4-6-10-25)27(33)30-24-17-15-23(28)16-18-24/h4-6,9-18H,2-3,7-8,19-20H2,1H3,(H,29,32)(H,30,33)
InChIKeyVHAIZKAKZMTFAH-UHFFFAOYSA-N
XLogP6.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42702208
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
CID 42702781
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
4-chloro-N-[3-[(4-ethylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705311
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
6-amino-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]hexanamide
CID 3946929
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide?
The IUPAC name of 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide (CID 42700558) is 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide.
What is the SMILES notation for 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide?
The canonical SMILES for 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide is CCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide?
The InChIKey is VHAIZKAKZMTFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-2-3-8-21-11-13-22(14-12-21)26(32)29-19-7-20-31(25-9-5-4-6-10-25)27(33)30-24-17-15-23(28)16-18-24/h4-6,9-18H,2-3,7-8,19-20H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide?
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide has a molecular weight of 464.01 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide is sourced from PubChem (CID 42700558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).