4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide

C33H39N3O4 — CID 42716637

IUPAC4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(-n2c(C(CC)N(CCOC)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H39N3O4/c1-7-29(35(21-22-39-6)31(37)23-13-15-24(16-14-23)33(3,4)5)30-34-28-12-10-9-11-27(28)32(38)36(30)25-17-19-26(20-18-25)40-8-2/h9-20,29H,7-8,21-22H2,1-6H3
InChIKeyYRXKELJUPKNLTD-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.32
Rot. Bonds10

About 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide

4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42716637) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide
PubChem CID42716637
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(-n2c(C(CC)N(CCOC)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H39N3O4/c1-7-29(35(21-22-39-6)31(37)23-13-15-24(16-14-23)33(3,4)5)30-34-28-12-10-9-11-27(28)32(38)36(30)25-17-19-26(20-18-25)40-8-2/h9-20,29H,7-8,21-22H2,1-6H3
InChIKeyYRXKELJUPKNLTD-UHFFFAOYSA-N
XLogP6.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
CID 3962561
N-(2-methoxyethyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717584
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 42657488
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 42728547
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 42719837
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 42721452
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)hexanamide
CID 42728546
3-methoxy-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
CID 42727836
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 42721170
4-chloro-N-(2-methoxyethyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42719137
1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42716709
4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 42719772

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide (CID 42716637) is 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide is CCOc1ccc(-n2c(C(CC)N(CCOC)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is YRXKELJUPKNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-7-29(35(21-22-39-6)31(37)23-13-15-24(16-14-23)33(3,4)5)30-34-28-12-10-9-11-27(28)32(38)36(30)25-17-19-26(20-18-25)40-8-2/h9-20,29H,7-8,21-22H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide?
4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 541.69 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42716637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).