4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide

C33H30BrN3O3 — CID 4027977

IUPAC4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
SMILESCCOc1ccccc1-n1c(C(C)N(CCc2ccccc2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C33H30BrN3O3/c1-3-40-30-16-10-9-15-29(30)37-31(35-28-14-8-7-13-27(28)33(37)39)23(2)36(22-21-24-11-5-4-6-12-24)32(38)25-17-19-26(34)20-18-25/h4-20,23H,3,21-22H2,1-2H3
InChIKeyMNPZHEQJHNYASF-UHFFFAOYSA-N
MW596.53 g/mol
LogP6.99
Rot. Bonds9

About 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide

4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide (PubChem CID 4027977) has the molecular formula C33H30BrN3O3 and a molecular weight of 596.53 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
PubChem CID4027977
Molecular FormulaC33H30BrN3O3
Molecular Weight596.53 g/mol
Exact Mass595.15
IUPAC Name4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
SMILESCCOc1ccccc1-n1c(C(C)N(CCc2ccccc2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C33H30BrN3O3/c1-3-40-30-16-10-9-15-29(30)37-31(35-28-14-8-7-13-27(28)33(37)39)23(2)36(22-21-24-11-5-4-6-12-24)32(38)25-17-19-26(34)20-18-25/h4-20,23H,3,21-22H2,1-2H3
InChIKeyMNPZHEQJHNYASF-UHFFFAOYSA-N
XLogP6.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.53
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide (CID 4027977) is 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide is CCOc1ccccc1-n1c(C(C)N(CCc2ccccc2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
The InChIKey is MNPZHEQJHNYASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrN3O3/c1-3-40-30-16-10-9-15-29(30)37-31(35-28-14-8-7-13-27(28)33(37)39)23(2)36(22-21-24-11-5-4-6-12-24)32(38)25-17-19-26(34)20-18-25/h4-20,23H,3,21-22H2,1-2H3.
What are the key properties of 4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 596.53 g/mol, XLogP of 6.99, 9 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-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4027977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).