N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide

C36H45N3O5 — CID 4035871

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide (PubChem CID 4035871) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide
• PubChem CID: 4035871
• Molecular Formula: C36H45N3O5
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.34
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide
• SMILES: CCCCC(CC)C(=O)N(CCc1ccc(OC)c(OC)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
• InChI: InChI=1S/C36H45N3O5/c1-7-10-13-27(8-2)35(40)38(23-22-26-16-21-32(42-5)33(24-26)43-6)25(4)34-37-31-15-12-11-14-30(31)36(41)39(34)28-17-19-29(20-18-28)44-9-3/h11-12,14-21,24-25,27H,7-10,13,22-23H2,1-6H3
• InChIKey: XFDCLNOQQVQMSD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide (CID 4035871) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide is CCCCC(CC)C(=O)N(CCc1ccc(OC)c(OC)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide?

The InChIKey is XFDCLNOQQVQMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-7-10-13-27(8-2)35(40)38(23-22-26-16-21-32(42-5)33(24-26)43-6)25(4)34-37-31-15-12-11-14-30(31)36(41)39(34)28-17-19-29(20-18-28)44-9-3/h11-12,14-21,24-25,27H,7-10,13,22-23H2,1-6H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide has a molecular weight of 599.77 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide is sourced from PubChem (CID 4035871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).