N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide

C31H43N3O2 — CID 5030431

IUPACN-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
SMILESCCCCCCCCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C31H43N3O2/c1-6-7-8-9-10-11-16-29(35)33(22-21-23(2)3)25(5)30-32-28-15-13-12-14-27(28)31(36)34(30)26-19-17-24(4)18-20-26/h12-15,17-20,23,25H,6-11,16,21-22H2,1-5H3
InChIKeyZMCSSNBZJZDTQJ-UHFFFAOYSA-N
MW489.70 g/mol
LogP7.38
Rot. Bonds13

About N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide

N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide (PubChem CID 5030431) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
PubChem CID5030431
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC NameN-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
SMILESCCCCCCCCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C31H43N3O2/c1-6-7-8-9-10-11-16-29(35)33(22-21-23(2)3)25(5)30-32-28-15-13-12-14-27(28)31(36)34(30)26-19-17-24(4)18-20-26/h12-15,17-20,23,25H,6-11,16,21-22H2,1-5H3
InChIKeyZMCSSNBZJZDTQJ-UHFFFAOYSA-N
XLogP7.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 57.38
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-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
CID 42717885
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4007499
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
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
2-methyl-N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42718091
N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]decanamide
CID 42715420
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide?
The IUPAC name of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide (CID 5030431) is N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide?
The canonical SMILES for N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide is CCCCCCCCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide?
The InChIKey is ZMCSSNBZJZDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-6-7-8-9-10-11-16-29(35)33(22-21-23(2)3)25(5)30-32-28-15-13-12-14-27(28)31(36)34(30)26-19-17-24(4)18-20-26/h12-15,17-20,23,25H,6-11,16,21-22H2,1-5H3.
What are the key properties of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide?
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide has a molecular weight of 489.70 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide is sourced from PubChem (CID 5030431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).