2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine

C34H51N11O5 — CID 144680768

About 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine

2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine (PubChem CID 144680768) has the molecular formula C34H51N11O5 and a molecular weight of 693.85 g/mol. Its IUPAC name is 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine
• PubChem CID: 144680768
• Molecular Formula: C34H51N11O5
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.41
• IUPAC Name: 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine
• SMILES: CC(=O)C(N)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.CCN(CC)CCCOc1nc(Nc2ccc(N)cc2)nc(OCCCN(CC)CC)n1
• InChI: InChI=1S/C23H39N7O2.C11H12N4O3/c1-5-29(6-2)15-9-17-31-22-26-21(25-20-13-11-19(24)12-14-20)27-23(28-22)32-18-10-16-30(7-3)8-4;1-5(16)9(12)10(17)13-6-2-3-7-8(4-6)15-11(18)14-7/h11-14H,5-10,15-18,24H2,1-4H3,(H,25,26,27,28);2-4,9H,12H2,1H3,(H,13,17)(H2,14,15,18)
• InChIKey: HXGRGGDRYJSAHB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 222.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The IUPAC name of 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine (CID 144680768) is 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine.

What is the SMILES notation for 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The canonical SMILES for 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine is CC(=O)C(N)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.CCN(CC)CCCOc1nc(Nc2ccc(N)cc2)nc(OCCCN(CC)CC)n1.

What is the InChIKey of 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The InChIKey is HXGRGGDRYJSAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O2.C11H12N4O3/c1-5-29(6-2)15-9-17-31-22-26-21(25-20-13-11-19(24)12-14-20)27-23(28-22)32-18-10-16-30(7-3)8-4;1-5(16)9(12)10(17)13-6-2-3-7-8(4-6)15-11(18)14-7/h11-14H,5-10,15-18,24H2,1-4H3,(H,25,26,27,28);2-4,9H,12H2,1H3,(H,13,17)(H2,14,15,18).

What are the key properties of 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine?

2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine has a molecular weight of 693.85 g/mol, XLogP of 3.13, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;4-N-[4,6-bis[3-(diethylamino)propoxy]-1,3,5-triazin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 144680768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).