4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide

C30H32BrN3O3 — CID 42723399

IUPAC4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C30H32BrN3O3/c1-4-6-11-20-33(29(35)21-16-18-22(31)19-17-21)25(5-2)28-32-24-13-8-7-12-23(24)30(36)34(28)26-14-9-10-15-27(26)37-3/h7-10,12-19,25H,4-6,11,20H2,1-3H3
InChIKeyWFKLJCIIZXPWJG-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.94
Rot. Bonds10

About 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide

4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide (PubChem CID 42723399) has the molecular formula C30H32BrN3O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
PubChem CID42723399
Molecular FormulaC30H32BrN3O3
Molecular Weight562.51 g/mol
Exact Mass561.16
IUPAC Name4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C30H32BrN3O3/c1-4-6-11-20-33(29(35)21-16-18-22(31)19-17-21)25(5-2)28-32-24-13-8-7-12-23(24)30(36)34(28)26-14-9-10-15-27(26)37-3/h7-10,12-19,25H,4-6,11,20H2,1-3H3
InChIKeyWFKLJCIIZXPWJG-UHFFFAOYSA-N
XLogP6.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
The IUPAC name of 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide (CID 42723399) is 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
The canonical SMILES for 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide is CCCCCN(C(=O)c1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC.
What is the InChIKey of 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
The InChIKey is WFKLJCIIZXPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3/c1-4-6-11-20-33(29(35)21-16-18-22(31)19-17-21)25(5-2)28-32-24-13-8-7-12-23(24)30(36)34(28)26-14-9-10-15-27(26)37-3/h7-10,12-19,25H,4-6,11,20H2,1-3H3.
What are the key properties of 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide has a molecular weight of 562.51 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide is sourced from PubChem (CID 42723399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).