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

C28H33N3O2 — CID 42702208

IUPAC4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O2/c1-3-4-9-23-14-16-24(17-15-23)27(32)29-20-8-21-31(26-10-6-5-7-11-26)28(33)30-25-18-12-22(2)13-19-25/h5-7,10-19H,3-4,8-9,20-21H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyNIMMWUPNOWUTSK-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.20
Rot. Bonds10

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

4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide (PubChem CID 42702208) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
PubChem CID42702208
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O2/c1-3-4-9-23-14-16-24(17-15-23)27(32)29-20-8-21-31(26-10-6-5-7-11-26)28(33)30-25-18-12-22(2)13-19-25/h5-7,10-19H,3-4,8-9,20-21H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyNIMMWUPNOWUTSK-UHFFFAOYSA-N
XLogP6.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.20
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-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
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
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3-phenylpropanamide
CID 42726244
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide?
The IUPAC name of 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide (CID 42702208) is 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide.
What is the SMILES notation for 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide?
The canonical SMILES for 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide is CCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide?
The InChIKey is NIMMWUPNOWUTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-3-4-9-23-14-16-24(17-15-23)27(32)29-20-8-21-31(26-10-6-5-7-11-26)28(33)30-25-18-12-22(2)13-19-25/h5-7,10-19H,3-4,8-9,20-21H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide?
4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide has a molecular weight of 443.59 g/mol, XLogP of 6.20, 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-methylphenyl)carbamoyl]anilino]propyl]benzamide is sourced from PubChem (CID 42702208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).