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

C28H36ClN3O2 — CID 3513014

IUPACN-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide
SMILESCCCCCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C28H36ClN3O2/c1-6-7-8-16-26(33)31(18-17-19(2)3)21(5)27-30-24-14-10-9-12-22(24)28(34)32(27)25-15-11-13-23(29)20(25)4/h9-15,19,21H,6-8,16-18H2,1-5H3
InChIKeyCAIFBZSVAYGGQW-UHFFFAOYSA-N
MW482.07 g/mol
LogP6.86
Rot. Bonds10

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

N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide (PubChem CID 3513014) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide
PubChem CID3513014
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC NameN-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide
SMILESCCCCCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C28H36ClN3O2/c1-6-7-8-16-26(33)31(18-17-19(2)3)21(5)27-30-24-14-10-9-12-22(24)28(34)32(27)25-15-11-13-23(29)20(25)4/h9-15,19,21H,6-8,16-18H2,1-5H3
InChIKeyCAIFBZSVAYGGQW-UHFFFAOYSA-N
XLogP6.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 56.86
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-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42720427
ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate
CID 3917879
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide
CID 42657616
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42721056
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)hexanamide
CID 42721417
3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42720447
2-chloro-N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 42719928
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
CID 42720429
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methylbutyl)pentanamide
CID 42717832
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42721421
2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 4559937

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide?
The IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide (CID 3513014) is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide.
What is the SMILES notation for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide?
The canonical SMILES for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide is CCCCCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.
What is the InChIKey of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide?
The InChIKey is CAIFBZSVAYGGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-6-7-8-16-26(33)31(18-17-19(2)3)21(5)27-30-24-14-10-9-12-22(24)28(34)32(27)25-15-11-13-23(29)20(25)4/h9-15,19,21H,6-8,16-18H2,1-5H3.
What are the key properties of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide?
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide has a molecular weight of 482.07 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide is sourced from PubChem (CID 3513014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).