3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide

C25H40N6O3 — CID 143901996

About 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide

3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide (PubChem CID 143901996) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
• PubChem CID: 143901996
• Molecular Formula: C25H40N6O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.32
• IUPAC Name: 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
• SMILES: NCCNC(CNCCNC(CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
• InChI: InChI=1S/C25H40N6O3/c26-10-12-30-21(15-19-1-5-23(32)6-2-19)18-29-13-14-31-22(17-28-11-9-25(27)34)16-20-3-7-24(33)8-4-20/h1-8,21-22,28-33H,9-18,26H2,(H2,27,34)
• InChIKey: OKBNDHHZFKIGJZ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 157.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide?

The IUPAC name of 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide (CID 143901996) is 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide.

What is the SMILES notation for 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide?

The canonical SMILES for 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide is NCCNC(CNCCNC(CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1.

What is the InChIKey of 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide?

The InChIKey is OKBNDHHZFKIGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O3/c26-10-12-30-21(15-19-1-5-23(32)6-2-19)18-29-13-14-31-22(17-28-11-9-25(27)34)16-20-3-7-24(33)8-4-20/h1-8,21-22,28-33H,9-18,26H2,(H2,27,34).

What are the key properties of 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide?

3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide has a molecular weight of 472.63 g/mol, XLogP of -0.19, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide is sourced from PubChem (CID 143901996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).