N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide

C24H29N3O2 — CID 3254703

About N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide

N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide (PubChem CID 3254703) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide
• PubChem CID: 3254703
• Molecular Formula: C24H29N3O2
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.23
• IUPAC Name: N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide
• SMILES: CC(C=NNC(=O)CCC(=O)Nc1ccc(C)cc1)=Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H29N3O2/c1-17(2)21-9-7-20(8-10-21)15-19(4)16-25-27-24(29)14-13-23(28)26-22-11-5-18(3)6-12-22/h5-12,15-17H,13-14H2,1-4H3,(H,26,28)(H,27,29)
• InChIKey: GLEQZQHHWXUHOX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	5.04
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 N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide?

The IUPAC name of N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide (CID 3254703) is N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide.

What is the SMILES notation for N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide?

The canonical SMILES for N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide is CC(C=NNC(=O)CCC(=O)Nc1ccc(C)cc1)=Cc1ccc(C(C)C)cc1.

What is the InChIKey of N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide?

The InChIKey is GLEQZQHHWXUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17(2)21-9-7-20(8-10-21)15-19(4)16-25-27-24(29)14-13-23(28)26-22-11-5-18(3)6-12-22/h5-12,15-17H,13-14H2,1-4H3,(H,26,28)(H,27,29).

What are the key properties of N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide?

N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide has a molecular weight of 391.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-N'-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide is sourced from PubChem (CID 3254703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).