N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide

C33H31N3O3 — CID 42720542

IUPACN-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide
SMILESCc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)COc3ccccc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C33H31N3O3/c1-23-18-19-30(24(2)20-23)36-32(34-29-17-11-10-16-28(29)33(36)38)25(3)35(21-26-12-6-4-7-13-26)31(37)22-39-27-14-8-5-9-15-27/h4-20,25H,21-22H2,1-3H3
InChIKeyHELRVEAYDTYUIN-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.17
Rot. Bonds8

About N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide

N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide (PubChem CID 42720542) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide
PubChem CID42720542
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC NameN-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide
SMILESCc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)COc3ccccc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C33H31N3O3/c1-23-18-19-30(24(2)20-23)36-32(34-29-17-11-10-16-28(29)33(36)38)25(3)35(21-26-12-6-4-7-13-26)31(37)22-39-27-14-8-5-9-15-27/h4-20,25H,21-22H2,1-3H3
InChIKeyHELRVEAYDTYUIN-UHFFFAOYSA-N
XLogP6.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42720540
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-2-phenoxyacetamide
CID 42723382
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
N-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7236971
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42720522
ethyl 4-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl-propylamino]-4-oxobutanoate
CID 42720528
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 42720523
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)butanamide
CID 42720700
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-2-phenoxyacetamide
CID 42721390
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42720157

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide?
The IUPAC name of N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide (CID 42720542) is N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide?
The canonical SMILES for N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide is Cc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)COc3ccccc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide?
The InChIKey is HELRVEAYDTYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-23-18-19-30(24(2)20-23)36-32(34-29-17-11-10-16-28(29)33(36)38)25(3)35(21-26-12-6-4-7-13-26)31(37)22-39-27-14-8-5-9-15-27/h4-20,25H,21-22H2,1-3H3.
What are the key properties of N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide?
N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 517.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 42720542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).