2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide

C24H31Cl3N6O3 — CID 74389112

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide (PubChem CID 74389112) has the molecular formula C24H31Cl3N6O3 and a molecular weight of 557.91 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
• PubChem CID: 74389112
• Molecular Formula: C24H31Cl3N6O3
• Molecular Weight: 557.91 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C24H31Cl3N6O3/c25-16-12-18(27)21(13-17(16)26)32-24(36)20(7-6-15-4-2-1-3-5-15)31-23(35)19(30)14-22(34)33(10-8-28)11-9-29/h1-5,12-13,19-20H,6-11,14,28-30H2,(H,31,35)(H,32,36)
• InChIKey: MWOUNKCTFWYYHH-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 156.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.91
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide (CID 74389112) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide is NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide?

The InChIKey is MWOUNKCTFWYYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl3N6O3/c25-16-12-18(27)21(13-17(16)26)32-24(36)20(7-6-15-4-2-1-3-5-15)31-23(35)19(30)14-22(34)33(10-8-28)11-9-29/h1-5,12-13,19-20H,6-11,14,28-30H2,(H,31,35)(H,32,36).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide has a molecular weight of 557.91 g/mol, XLogP of 2.17, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide is sourced from PubChem (CID 74389112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).