N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide

C33H39N3O2 — CID 42721895

IUPACN-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide
SMILESCCCCCCCC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIInChI=1S/C33H39N3O2/c1-4-6-7-8-12-19-31(37)35(24-27-15-10-9-11-16-27)25(3)32-34-30-18-14-13-17-29(30)33(38)36(32)28-22-20-26(5-2)21-23-28/h9-11,13-18,20-23,25H,4-8,12,19,24H2,1-3H3
InChIKeyRNMCWGNFWHSMTM-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.40
Rot. Bonds12

About N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide

N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide (PubChem CID 42721895) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide
PubChem CID42721895
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC NameN-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide
SMILESCCCCCCCC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIInChI=1S/C33H39N3O2/c1-4-6-7-8-12-19-31(37)35(24-27-15-10-9-11-16-27)25(3)32-34-30-18-14-13-17-29(30)33(38)36(32)28-22-20-26(5-2)21-23-28/h9-11,13-18,20-23,25H,4-8,12,19,24H2,1-3H3
InChIKeyRNMCWGNFWHSMTM-UHFFFAOYSA-N
XLogP7.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.40
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-(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-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylhexanamide
CID 42721726
N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]heptanamide
CID 42722686
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylpropanamide
CID 42721878
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylpentanamide
CID 42721715
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpropanamide
CID 42721977
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
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-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide?
The IUPAC name of N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide (CID 42721895) is N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide.
What is the SMILES notation for N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide?
The canonical SMILES for N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide is CCCCCCCC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1.
What is the InChIKey of N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide?
The InChIKey is RNMCWGNFWHSMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-4-6-7-8-12-19-31(37)35(24-27-15-10-9-11-16-27)25(3)32-34-30-18-14-13-17-29(30)33(38)36(32)28-22-20-26(5-2)21-23-28/h9-11,13-18,20-23,25H,4-8,12,19,24H2,1-3H3.
What are the key properties of N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide?
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide has a molecular weight of 509.69 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide is sourced from PubChem (CID 42721895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).