N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

C27H35N3O3 — CID 42716918

IUPACN-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
SMILESCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C(C)(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H35N3O3/c1-18(2)16-17-29(26(32)27(4,5)6)19(3)24-28-23-11-9-8-10-22(23)25(31)30(24)20-12-14-21(33-7)15-13-20/h8-15,18-19H,16-17H2,1-7H3
InChIKeyJUNGQHOGZPLBHG-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.38
Rot. Bonds7

About N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (PubChem CID 42716918) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
PubChem CID42716918
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
SMILESCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C(C)(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H35N3O3/c1-18(2)16-17-29(26(32)27(4,5)6)19(3)24-28-23-11-9-8-10-22(23)25(31)30(24)20-12-14-21(33-7)15-13-20/h8-15,18-19H,16-17H2,1-7H3
InChIKeyJUNGQHOGZPLBHG-UHFFFAOYSA-N
XLogP5.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-hexyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethylpropanamide
CID 42717165
2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42716924
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 3366105
3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42717102
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenoxyacetamide
CID 42719271
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclopropanecarboxamide
CID 42719268
2-methyl-N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42718091
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 42716929
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42721522
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42721528
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea
CID 5222429

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?
The IUPAC name of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (CID 42716918) is N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide is COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C(C)(C)C)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?
The InChIKey is JUNGQHOGZPLBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)16-17-29(26(32)27(4,5)6)19(3)24-28-23-11-9-8-10-22(23)25(31)30(24)20-12-14-21(33-7)15-13-20/h8-15,18-19H,16-17H2,1-7H3.
What are the key properties of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide has a molecular weight of 449.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 42716918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).