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

C27H33F3N4O3 — CID 3401814

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

N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 3401814) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 3401814
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: COCCn1c(C(C)N(CCCCCCN)C(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C27H33F3N4O3/c1-19(24-32-23-13-6-5-12-22(23)26(36)34(24)16-17-37-2)33(15-8-4-3-7-14-31)25(35)20-10-9-11-21(18-20)27(28,29)30/h5-6,9-13,18-19H,3-4,7-8,14-17,31H2,1-2H3
• InChIKey: ZWHSPCGGPQKUMX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.78
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-(trifluoromethyl)benzamide?

The IUPAC name of N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 3401814) is N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide is COCCn1c(C(C)N(CCCCCCN)C(=O)c2cccc(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-(trifluoromethyl)benzamide?

The InChIKey is ZWHSPCGGPQKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-19(24-32-23-13-6-5-12-22(23)26(36)34(24)16-17-37-2)33(15-8-4-3-7-14-31)25(35)20-10-9-11-21(18-20)27(28,29)30/h5-6,9-13,18-19H,3-4,7-8,14-17,31H2,1-2H3.

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

N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 518.58 g/mol, XLogP of 4.78, 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 3401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).