N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide

C27H35N3O2 — CID 3293377

IUPACN-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
SMILESCCCCCC(=O)N(CCCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C27H35N3O2/c1-5-7-9-17-25(31)29(18-8-6-2)21(4)26-28-24-16-11-10-15-23(24)27(32)30(26)22-14-12-13-20(3)19-22/h10-16,19,21H,5-9,17-18H2,1-4H3
InChIKeyOPASVNYXCHQBFQ-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.96
Rot. Bonds10

About N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide

N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide (PubChem CID 3293377) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide.

Molecular Properties

Compound NameN-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
PubChem CID3293377
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
SMILESCCCCCC(=O)N(CCCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C27H35N3O2/c1-5-7-9-17-25(31)29(18-8-6-2)21(4)26-28-24-16-11-10-15-23(24)27(32)30(26)22-14-12-13-20(3)19-22/h10-16,19,21H,5-9,17-18H2,1-4H3
InChIKeyOPASVNYXCHQBFQ-UHFFFAOYSA-N
XLogP5.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.96
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-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)heptanamide
CID 42719093
N-(2-methoxyethyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]heptanamide
CID 4300906
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42719055
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)butanamide
CID 42719085
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
CID 7481982
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
CID 42719458
N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]decanamide
CID 4600532
2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42719027
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-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
The IUPAC name of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide (CID 3293377) is N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide.
What is the SMILES notation for N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
The canonical SMILES for N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide is CCCCCC(=O)N(CCCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
The InChIKey is OPASVNYXCHQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-5-7-9-17-25(31)29(18-8-6-2)21(4)26-28-24-16-11-10-15-23(24)27(32)30(26)22-14-12-13-20(3)19-22/h10-16,19,21H,5-9,17-18H2,1-4H3.
What are the key properties of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide has a molecular weight of 433.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide is sourced from PubChem (CID 3293377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).