N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C28H32F6N4O3 — CID 3902636

About N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3902636) has the molecular formula C28H32F6N4O3 and a molecular weight of 586.58 g/mol. Its IUPAC name is N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 3902636
• Molecular Formula: C28H32F6N4O3
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.24
• IUPAC Name: N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: COCCn1c(C(C)N(CCCCCCN)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C28H32F6N4O3/c1-18(24-36-23-10-6-5-9-22(23)26(40)38(24)13-14-41-2)37(12-8-4-3-7-11-35)25(39)19-15-20(27(29,30)31)17-21(16-19)28(32,33)34/h5-6,9-10,15-18H,3-4,7-8,11-14,35H2,1-2H3
• InChIKey: CRGYTZCEHBULGE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 3902636) is N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is COCCn1c(C(C)N(CCCCCCN)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc2c1=O.

What is the InChIKey of N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is CRGYTZCEHBULGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N4O3/c1-18(24-36-23-10-6-5-9-22(23)26(40)38(24)13-14-41-2)37(12-8-4-3-7-11-35)25(39)19-15-20(27(29,30)31)17-21(16-19)28(32,33)34/h5-6,9-10,15-18H,3-4,7-8,11-14,35H2,1-2H3.

What are the key properties of N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 586.58 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3902636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).