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

C26H23N3O4 — CID 59079749

IUPACN-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2c(C(C)N(C)C(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O4/c1-16-8-11-19(12-9-16)29-24(27-21-7-5-4-6-20(21)26(29)31)17(2)28(3)25(30)18-10-13-22-23(14-18)33-15-32-22/h4-14,17H,15H2,1-3H3
InChIKeyQKAWZHZQYQSLHF-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.26
Rot. Bonds4

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

N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 59079749) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID59079749
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC NameN-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2c(C(C)N(C)C(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O4/c1-16-8-11-19(12-9-16)29-24(27-21-7-5-4-6-20(21)26(29)31)17(2)28(3)25(30)18-10-13-22-23(14-18)33-15-32-22/h4-14,17H,15H2,1-3H3
InChIKeyQKAWZHZQYQSLHF-UHFFFAOYSA-N
XLogP4.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 66689613
N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 66689242
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-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-carboxamide
CID 42719674
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-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-1-carboxamide
CID 42720060
N-methyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-2-carboxamide
CID 42711578
3-fluoro-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717578

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 59079749) is N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2c(C(C)N(C)C(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QKAWZHZQYQSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-8-11-19(12-9-16)29-24(27-21-7-5-4-6-20(21)26(29)31)17(2)28(3)25(30)18-10-13-22-23(14-18)33-15-32-22/h4-14,17H,15H2,1-3H3.
What are the key properties of N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 59079749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).