3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide

C27H30N2O3 — CID 148730012

IUPAC3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Nc3cccc(C(=O)CCCC(C)C)c3)cc2)c1
InChIInChI=1S/C27H30N2O3/c1-19(2)7-4-12-26(30)20-8-5-10-24(17-20)28-22-13-15-23(16-14-22)29-27(31)21-9-6-11-25(18-21)32-3/h5-6,8-11,13-19,28H,4,7,12H2,1-3H3,(H,29,31)
InChIKeyOATVODJQCQMIBS-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.70
Rot. Bonds10

About 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide

3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide (PubChem CID 148730012) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide
PubChem CID148730012
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Nc3cccc(C(=O)CCCC(C)C)c3)cc2)c1
InChIInChI=1S/C27H30N2O3/c1-19(2)7-4-12-26(30)20-8-5-10-24(17-20)28-22-13-15-23(16-14-22)29-27(31)21-9-6-11-25(18-21)32-3/h5-6,8-11,13-19,28H,4,7,12H2,1-3H3,(H,29,31)
InChIKeyOATVODJQCQMIBS-UHFFFAOYSA-N
XLogP6.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide (CID 148730012) is 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(Nc3cccc(C(=O)CCCC(C)C)c3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide?
The InChIKey is OATVODJQCQMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-19(2)7-4-12-26(30)20-8-5-10-24(17-20)28-22-13-15-23(16-14-22)29-27(31)21-9-6-11-25(18-21)32-3/h5-6,8-11,13-19,28H,4,7,12H2,1-3H3,(H,29,31).
What are the key properties of 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide?
3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[3-(5-methylhexanoyl)anilino]phenyl]benzamide is sourced from PubChem (CID 148730012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).