N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide

C29H39N3O2 — CID 42719055

IUPACN-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
SMILESCCCCCCN(C(=O)CC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C29H39N3O2/c1-7-8-9-12-18-31(26(33)20-29(4,5)6)22(3)27-30-25-17-11-10-16-24(25)28(34)32(27)23-15-13-14-21(2)19-23/h10-11,13-17,19,22H,7-9,12,18,20H2,1-6H3
InChIKeyRSFRJMFXLUOOFV-UHFFFAOYSA-N
MW461.65 g/mol
LogP6.60
Rot. Bonds9

About N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide

N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide (PubChem CID 42719055) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
PubChem CID42719055
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC NameN-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
SMILESCCCCCCN(C(=O)CC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C29H39N3O2/c1-7-8-9-12-18-31(26(33)20-29(4,5)6)22(3)27-30-25-17-11-10-16-24(25)28(34)32(27)23-15-13-14-21(2)19-23/h10-11,13-17,19,22H,7-9,12,18,20H2,1-6H3
InChIKeyRSFRJMFXLUOOFV-UHFFFAOYSA-N
XLogP6.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.60
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-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377
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
2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42719027
N-hexyl-3-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]butanamide
CID 42719199
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
CID 7481982
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-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
CID 42719458
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42720522

Frequently Asked Questions

What is the IUPAC name of N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide?
The IUPAC name of N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide (CID 42719055) is N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide.
What is the SMILES notation for N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide?
The canonical SMILES for N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide is CCCCCCN(C(=O)CC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide?
The InChIKey is RSFRJMFXLUOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-7-8-9-12-18-31(26(33)20-29(4,5)6)22(3)27-30-25-17-11-10-16-24(25)28(34)32(27)23-15-13-14-21(2)19-23/h10-11,13-17,19,22H,7-9,12,18,20H2,1-6H3.
What are the key properties of N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide?
N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide has a molecular weight of 461.65 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide is sourced from PubChem (CID 42719055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).