N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide

C28H31N3O3 — CID 42719459

IUPACN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
SMILESCCCCCN(C(=O)c1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C28H31N3O3/c1-5-6-9-16-30(28(33)25-13-10-17-34-25)21(4)26-29-24-12-8-7-11-23(24)27(32)31(26)22-15-14-19(2)20(3)18-22/h7-8,10-15,17-18,21H,5-6,9,16H2,1-4H3
InChIKeyCRGYDLNQRVSONO-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.99
Rot. Bonds8

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

N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide (PubChem CID 42719459) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
PubChem CID42719459
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
SMILESCCCCCN(C(=O)c1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C28H31N3O3/c1-5-6-9-16-30(28(33)25-13-10-17-34-25)21(4)26-29-24-12-8-7-11-23(24)27(32)31(26)22-15-14-19(2)20(3)18-22/h7-8,10-15,17-18,21H,5-6,9,16H2,1-4H3
InChIKeyCRGYDLNQRVSONO-UHFFFAOYSA-N
XLogP5.99
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]furan-2-carboxamide
CID 42719014
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
CID 42719458
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
CID 42720429
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide
CID 42723121
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)benzamide
CID 3629448
4-butyl-N-[2-(dimethylamino)ethyl]-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719503
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
CID 4007420
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 5108410
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-propylfuran-2-carboxamide
CID 42711380
N-[(1R)-1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenylacetamide
CID 1060280

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide?
The IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide (CID 42719459) is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide?
The canonical SMILES for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide is CCCCCN(C(=O)c1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide?
The InChIKey is CRGYDLNQRVSONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-5-6-9-16-30(28(33)25-13-10-17-34-25)21(4)26-29-24-12-8-7-11-23(24)27(32)31(26)22-15-14-19(2)20(3)18-22/h7-8,10-15,17-18,21H,5-6,9,16H2,1-4H3.
What are the key properties of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide?
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide is sourced from PubChem (CID 42719459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).