N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide

C35H35N3O3 — CID 42719284

IUPACN-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(Cc1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C35H35N3O3/c1-4-29(26-16-10-7-11-17-26)34(39)37(24-25-14-8-6-9-15-25)32(5-2)33-36-31-19-13-12-18-30(31)35(40)38(33)27-20-22-28(41-3)23-21-27/h6-23,29,32H,4-5,24H2,1-3H3
InChIKeyDHSHVPOCIREBAJ-UHFFFAOYSA-N
MW545.68 g/mol
LogP7.07
Rot. Bonds10

About N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide

N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide (PubChem CID 42719284) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide
PubChem CID42719284
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC NameN-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(Cc1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C35H35N3O3/c1-4-29(26-16-10-7-11-17-26)34(39)37(24-25-14-8-6-9-15-25)32(5-2)33-36-31-19-13-12-18-30(31)35(40)38(33)27-20-22-28(41-3)23-21-27/h6-23,29,32H,4-5,24H2,1-3H3
InChIKeyDHSHVPOCIREBAJ-UHFFFAOYSA-N
XLogP7.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenyl-N-propylacetamide
CID 42719240
N-benzyl-2-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide
CID 42717250
N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 42721259
1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
CID 4292539
N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylmethoxyacetamide
CID 42719304
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 42727829
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-phenyl-N-propylbutanamide
CID 42715437
N-benzyl-2-(4-chlorophenoxy)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]acetamide
CID 4240011
3-(4-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
CID 4690566
3-(3-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 3412674
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide?
The IUPAC name of N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide (CID 42719284) is N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide.
What is the SMILES notation for N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide?
The canonical SMILES for N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide is CCC(C(=O)N(Cc1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide?
The InChIKey is DHSHVPOCIREBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-4-29(26-16-10-7-11-17-26)34(39)37(24-25-14-8-6-9-15-25)32(5-2)33-36-31-19-13-12-18-30(31)35(40)38(33)27-20-22-28(41-3)23-21-27/h6-23,29,32H,4-5,24H2,1-3H3.
What are the key properties of N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide?
N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide has a molecular weight of 545.68 g/mol, XLogP of 7.07, 10 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-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide is sourced from PubChem (CID 42719284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).