N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide

C29H39N3O2 — CID 42717885

IUPACN-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
SMILESCCCCCC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C29H39N3O2/c1-6-8-9-14-27(33)31(20-19-21(3)4)26(7-2)28-30-25-13-11-10-12-24(25)29(34)32(28)23-17-15-22(5)16-18-23/h10-13,15-18,21,26H,6-9,14,19-20H2,1-5H3
InChIKeyFMFABVJIXQLGGA-UHFFFAOYSA-N
MW461.65 g/mol
LogP6.60
Rot. Bonds11

About N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide

N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide (PubChem CID 42717885) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
PubChem CID42717885
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC NameN-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
SMILESCCCCCC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C29H39N3O2/c1-6-8-9-14-27(33)31(20-19-21(3)4)26(7-2)28-30-25-13-11-10-12-24(25)29(34)32(28)23-17-15-22(5)16-18-23/h10-13,15-18,21,26H,6-9,14,19-20H2,1-5H3
InChIKeyFMFABVJIXQLGGA-UHFFFAOYSA-N
XLogP6.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431
N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]octanamide
CID 5141628
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42717239
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
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]heptanamide
CID 42722686
N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
CID 7481982
N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]decanamide
CID 4600532

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide?
The IUPAC name of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide (CID 42717885) is N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide?
The canonical SMILES for N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide is CCCCCC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide?
The InChIKey is FMFABVJIXQLGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-6-8-9-14-27(33)31(20-19-21(3)4)26(7-2)28-30-25-13-11-10-12-24(25)29(34)32(28)23-17-15-22(5)16-18-23/h10-13,15-18,21,26H,6-9,14,19-20H2,1-5H3.
What are the key properties of N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide?
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide has a molecular weight of 461.65 g/mol, XLogP of 6.60, 11 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]propyl]hexanamide is sourced from PubChem (CID 42717885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).