1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea

C32H38N4O4 — CID 45488734

IUPAC1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea
SMILESCCCCCCN(C(=O)Nc1ccccc1OC)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1OCC
InChIInChI=1S/C32H38N4O4/c1-5-7-8-15-22-35(32(38)34-26-18-11-13-20-28(26)39-4)23(3)30-33-25-17-10-9-16-24(25)31(37)36(30)27-19-12-14-21-29(27)40-6-2/h9-14,16-21,23H,5-8,15,22H2,1-4H3,(H,34,38)
InChIKeyFDTHGKGOUROBNQ-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.97
Rot. Bonds12

About 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea

1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea (PubChem CID 45488734) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea
PubChem CID45488734
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea
SMILESCCCCCCN(C(=O)Nc1ccccc1OC)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1OCC
InChIInChI=1S/C32H38N4O4/c1-5-7-8-15-22-35(32(38)34-26-18-11-13-20-28(26)39-4)23(3)30-33-25-17-10-9-16-24(25)31(37)36(30)27-19-12-14-21-29(27)40-6-2/h9-14,16-21,23H,5-8,15,22H2,1-4H3,(H,34,38)
InChIKeyFDTHGKGOUROBNQ-UHFFFAOYSA-N
XLogP6.97
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea (CID 45488734) is 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea is CCCCCCN(C(=O)Nc1ccccc1OC)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1OCC.
What is the InChIKey of 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea?
The InChIKey is FDTHGKGOUROBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-5-7-8-15-22-35(32(38)34-26-18-11-13-20-28(26)39-4)23(3)30-33-25-17-10-9-16-24(25)31(37)36(30)27-19-12-14-21-29(27)40-6-2/h9-14,16-21,23H,5-8,15,22H2,1-4H3,(H,34,38).
What are the key properties of 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea?
1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea has a molecular weight of 542.68 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 45488734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).