N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide

C35H51N3O2 — CID 98429512

IUPACN-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCCCC)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C35H51N3O2/c1-5-7-9-11-12-13-14-15-16-22-33(39)37(27-19-10-8-6-2)29(4)34-36-32-21-18-17-20-31(32)35(40)38(34)30-25-23-28(3)24-26-30/h17-18,20-21,23-26,29H,5-16,19,22,27H2,1-4H3/t29-/m1/s1
InChIKeyKXWPCGIPDRXVNH-GDLZYMKVSA-N
MW545.81 g/mol
LogP9.08
Rot. Bonds18

About N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide

N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide (PubChem CID 98429512) has the molecular formula C35H51N3O2 and a molecular weight of 545.81 g/mol. Its IUPAC name is N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide.

Molecular Properties

Compound NameN-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
PubChem CID98429512
Molecular FormulaC35H51N3O2
Molecular Weight545.81 g/mol
Exact Mass545.40
IUPAC NameN-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCCCC)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C35H51N3O2/c1-5-7-9-11-12-13-14-15-16-22-33(39)37(27-19-10-8-6-2)29(4)34-36-32-21-18-17-20-31(32)35(40)38(34)30-25-23-28(3)24-26-30/h17-18,20-21,23-26,29H,5-16,19,22,27H2,1-4H3/t29-/m1/s1
InChIKeyKXWPCGIPDRXVNH-GDLZYMKVSA-N
XLogP9.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 59.08
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-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431
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-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylhexanamide
CID 3883776
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
CID 42719458
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377
N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]decanamide
CID 42715420
N-hexyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]heptanamide
CID 42711596

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide?
The IUPAC name of N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide (CID 98429512) is N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide.
What is the SMILES notation for N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide?
The canonical SMILES for N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide is CCCCCCCCCCCC(=O)N(CCCCCC)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide?
The InChIKey is KXWPCGIPDRXVNH-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H51N3O2/c1-5-7-9-11-12-13-14-15-16-22-33(39)37(27-19-10-8-6-2)29(4)34-36-32-21-18-17-20-31(32)35(40)38(34)30-25-23-28(3)24-26-30/h17-18,20-21,23-26,29H,5-16,19,22,27H2,1-4H3/t29-/m1/s1.
What are the key properties of N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide?
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide has a molecular weight of 545.81 g/mol, XLogP of 9.08, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide is sourced from PubChem (CID 98429512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).