N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C29H29N3O4 — CID 66689242

IUPACN-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(C(C)(C)C)cc1)N(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N3O4/c1-18(31(5)27(33)19-10-15-24-25(16-19)36-17-35-24)26-30-23-9-7-6-8-22(23)28(34)32(26)21-13-11-20(12-14-21)29(2,3)4/h6-16,18H,17H2,1-5H3
InChIKeyURCGLRAXPBCVGZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.25
Rot. Bonds4

About N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 66689242) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID66689242
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(C(C)(C)C)cc1)N(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N3O4/c1-18(31(5)27(33)19-10-15-24-25(16-19)36-17-35-24)26-30-23-9-7-6-8-22(23)28(34)32(26)21-13-11-20(12-14-21)29(2,3)4/h6-16,18H,17H2,1-5H3
InChIKeyURCGLRAXPBCVGZ-UHFFFAOYSA-N
XLogP5.25
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 59079749
N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 66689613
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42718436
N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42718793
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42716330
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methoxy-N-methylbenzamide
CID 42716340
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 66689329
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42721733
N-methyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-2-carboxamide
CID 42711578
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-carboxamide
CID 42719674
2-fluoro-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715717
3,4-dichloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzamide
CID 42720870

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 66689242) is N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CC(c1nc2ccccc2c(=O)n1-c1ccc(C(C)(C)C)cc1)N(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is URCGLRAXPBCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-18(31(5)27(33)19-10-15-24-25(16-19)36-17-35-24)26-30-23-9-7-6-8-22(23)28(34)32(26)21-13-11-20(12-14-21)29(2,3)4/h6-16,18H,17H2,1-5H3.
What are the key properties of N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 66689242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).