4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide

C28H29N3O2 — CID 171135893

About 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide

4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide (PubChem CID 171135893) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide
• PubChem CID: 171135893
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide
• SMILES: CC(C=NNC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1)=Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H29N3O2/c1-19(2)23-11-7-22(8-12-23)17-21(4)18-29-31-28(33)25-13-15-26(16-14-25)30-27(32)24-9-5-20(3)6-10-24/h5-19H,1-4H3,(H,30,32)(H,31,33)
• InChIKey: MUUJIXJNMTVYNP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide (CID 171135893) is 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide is CC(C=NNC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1)=Cc1ccc(C(C)C)cc1.

What is the InChIKey of 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide?

The InChIKey is MUUJIXJNMTVYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19(2)23-11-7-22(8-12-23)17-21(4)18-29-31-28(33)25-13-15-26(16-14-25)30-27(32)24-9-5-20(3)6-10-24/h5-19H,1-4H3,(H,30,32)(H,31,33).

What are the key properties of 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide?

4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 171135893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).