N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide

C28H44N6O4 — CID 143988315

About N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide

N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide (PubChem CID 143988315) has the molecular formula C28H44N6O4 and a molecular weight of 528.70 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide
• PubChem CID: 143988315
• Molecular Formula: C28H44N6O4
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.34
• IUPAC Name: N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide
• SMILES: CCOc1cc(C)ccc1NC(=O)C(CCc1ccccc1)NC(=O)C(N)CC=O.CN(CCN)CCN
• InChI: InChI=1S/C23H29N3O4.C5H15N3/c1-3-30-21-15-16(2)9-11-19(21)25-23(29)20(26-22(28)18(24)13-14-27)12-10-17-7-5-4-6-8-17;1-8(4-2-6)5-3-7/h4-9,11,14-15,18,20H,3,10,12-13,24H2,1-2H3,(H,25,29)(H,26,28);2-7H2,1H3
• InChIKey: ZWLSGTFVHXJOLB-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 165.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide?

The IUPAC name of N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide (CID 143988315) is N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide.

What is the SMILES notation for N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide?

The canonical SMILES for N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide is CCOc1cc(C)ccc1NC(=O)C(CCc1ccccc1)NC(=O)C(N)CC=O.CN(CCN)CCN.

What is the InChIKey of N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide?

The InChIKey is ZWLSGTFVHXJOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C5H15N3/c1-3-30-21-15-16(2)9-11-19(21)25-23(29)20(26-22(28)18(24)13-14-27)12-10-17-7-5-4-6-8-17;1-8(4-2-6)5-3-7/h4-9,11,14-15,18,20H,3,10,12-13,24H2,1-2H3,(H,25,29)(H,26,28);2-7H2,1H3.

What are the key properties of N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide?

N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide has a molecular weight of 528.70 g/mol, XLogP of 1.20, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide is sourced from PubChem (CID 143988315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).