N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide

C27H35N3O2 — CID 7481982

IUPACN-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
SMILESCCCCCN(C(=O)CCC)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C27H35N3O2/c1-5-8-11-18-29(25(31)13-6-2)24(7-3)26-28-23-17-10-9-16-22(23)27(32)30(26)21-15-12-14-20(4)19-21/h9-10,12,14-17,19,24H,5-8,11,13,18H2,1-4H3/t24-/m0/s1
InChIKeyWDFOMZUKHJYTNZ-DEOSSOPVSA-N
MW433.60 g/mol
LogP5.96
Rot. Bonds10

About N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide

N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide (PubChem CID 7481982) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
PubChem CID7481982
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
SMILESCCCCCN(C(=O)CCC)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C27H35N3O2/c1-5-8-11-18-29(25(31)13-6-2)24(7-3)26-28-23-17-10-9-16-22(23)27(32)30(26)21-15-12-14-20(4)19-21/h9-10,12,14-17,19,24H,5-8,11,13,18H2,1-4H3/t24-/m0/s1
InChIKeyWDFOMZUKHJYTNZ-DEOSSOPVSA-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-hexyl-3-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]butanamide
CID 42719199
N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]decanamide
CID 4600532
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylhexanamide
CID 3883776
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377
N-butyl-4-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3397481
ethyl 4-[ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42719134
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42717239
N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42719198
3-(2,4-dichlorophenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42718667
N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42719055
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide?
The IUPAC name of N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide (CID 7481982) is N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide?
The canonical SMILES for N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide is CCCCCN(C(=O)CCC)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide?
The InChIKey is WDFOMZUKHJYTNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-5-8-11-18-29(25(31)13-6-2)24(7-3)26-28-23-17-10-9-16-22(23)27(32)30(26)21-15-12-14-20(4)19-21/h9-10,12,14-17,19,24H,5-8,11,13,18H2,1-4H3/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide?
N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide 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-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide is sourced from PubChem (CID 7481982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).