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

C28H37N3O2 — CID 42719458

IUPACN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
SMILESCCCCCN(C(=O)CCCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C28H37N3O2/c1-6-8-12-18-30(26(32)15-9-7-2)22(5)27-29-25-14-11-10-13-24(25)28(33)31(27)23-17-16-20(3)21(4)19-23/h10-11,13-14,16-17,19,22H,6-9,12,15,18H2,1-5H3
InChIKeyXYAGZSXLPUCXOU-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.27
Rot. Bonds10

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

N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide (PubChem CID 42719458) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
PubChem CID42719458
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
SMILESCCCCCN(C(=O)CCCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C28H37N3O2/c1-6-8-12-18-30(26(32)15-9-7-2)22(5)27-29-25-14-11-10-13-24(25)28(33)31(27)23-17-16-20(3)21(4)19-23/h10-11,13-14,16-17,19,22H,6-9,12,15,18H2,1-5H3
InChIKeyXYAGZSXLPUCXOU-UHFFFAOYSA-N
XLogP6.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylhexanamide
CID 3883776
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
CID 42719459
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylnonanamide
CID 4661331
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylhexanamide
CID 42721882
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
CID 4007420
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4007499
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide?
The IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide (CID 42719458) is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide?
The canonical SMILES for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide is CCCCCN(C(=O)CCCC)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-pentylpentanamide?
The InChIKey is XYAGZSXLPUCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-6-8-12-18-30(26(32)15-9-7-2)22(5)27-29-25-14-11-10-13-24(25)28(33)31(27)23-17-16-20(3)21(4)19-23/h10-11,13-14,16-17,19,22H,6-9,12,15,18H2,1-5H3.
What are the key properties of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide?
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide has a molecular weight of 447.62 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide is sourced from PubChem (CID 42719458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).