N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide

C30H39ClFN3O2 — CID 42721209

IUPACN-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
SMILESCCCCCCCCC(=O)N(CCCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H39ClFN3O2/c1-4-7-9-10-11-12-17-28(36)34(20-8-5-2)27(6-3)29-33-26-16-14-13-15-23(26)30(37)35(29)22-18-19-25(32)24(31)21-22/h13-16,18-19,21,27H,4-12,17,20H2,1-3H3
InChIKeyVNSJXVKEZBJDSO-UHFFFAOYSA-N
MW528.11 g/mol
LogP8.01
Rot. Bonds14

About N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide

N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide (PubChem CID 42721209) has the molecular formula C30H39ClFN3O2 and a molecular weight of 528.11 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide.

Molecular Properties

Compound NameN-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
PubChem CID42721209
Molecular FormulaC30H39ClFN3O2
Molecular Weight528.11 g/mol
Exact Mass527.27
IUPAC NameN-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
SMILESCCCCCCCCC(=O)N(CCCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H39ClFN3O2/c1-4-7-9-10-11-12-17-28(36)34(20-8-5-2)27(6-3)29-33-26-16-14-13-15-23(26)30(37)35(29)22-18-19-25(32)24(31)21-22/h13-16,18-19,21,27H,4-12,17,20H2,1-3H3
InChIKeyVNSJXVKEZBJDSO-UHFFFAOYSA-N
XLogP8.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.11
LogP ≤ 58.01
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-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide
CID 42717349
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea
CID 42721213
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
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-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide?
The IUPAC name of N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide (CID 42721209) is N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide.
What is the SMILES notation for N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide?
The canonical SMILES for N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide is CCCCCCCCC(=O)N(CCCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide?
The InChIKey is VNSJXVKEZBJDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN3O2/c1-4-7-9-10-11-12-17-28(36)34(20-8-5-2)27(6-3)29-33-26-16-14-13-15-23(26)30(37)35(29)22-18-19-25(32)24(31)21-22/h13-16,18-19,21,27H,4-12,17,20H2,1-3H3.
What are the key properties of N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide?
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide has a molecular weight of 528.11 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide is sourced from PubChem (CID 42721209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).