2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide

C28H31ClN2O2 — CID 91022405

IUPAC2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide
SMILESCCCCCCC(Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H31ClN2O2/c1-3-4-5-9-16-26(28(33)31-21-13-7-6-8-14-21)30-22-17-18-24(25(29)19-22)27(32)23-15-11-10-12-20(23)2/h6-8,10-15,17-19,26,30H,3-5,9,16H2,1-2H3,(H,31,33)
InChIKeyPUPUGJRWDIJRJA-UHFFFAOYSA-N
MW463.02 g/mol
LogP7.27
Rot. Bonds11

About 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide

2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide (PubChem CID 91022405) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide.

Molecular Properties

Compound Name2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide
PubChem CID91022405
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide
SMILESCCCCCCC(Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H31ClN2O2/c1-3-4-5-9-16-26(28(33)31-21-13-7-6-8-14-21)30-22-17-18-24(25(29)19-22)27(32)23-15-11-10-12-20(23)2/h6-8,10-15,17-19,26,30H,3-5,9,16H2,1-2H3,(H,31,33)
InChIKeyPUPUGJRWDIJRJA-UHFFFAOYSA-N
XLogP7.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide?
The IUPAC name of 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide (CID 91022405) is 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide.
What is the SMILES notation for 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide?
The canonical SMILES for 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide is CCCCCCC(Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide?
The InChIKey is PUPUGJRWDIJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-3-4-5-9-16-26(28(33)31-21-13-7-6-8-14-21)30-22-17-18-24(25(29)19-22)27(32)23-15-11-10-12-20(23)2/h6-8,10-15,17-19,26,30H,3-5,9,16H2,1-2H3,(H,31,33).
What are the key properties of 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide?
2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide has a molecular weight of 463.02 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2-methylbenzoyl)anilino]-N-phenyloctanamide is sourced from PubChem (CID 91022405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).