N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide

C31H40BrN3O4 — CID 42726524

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide
SMILESCCCCCCN(C(=O)C1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C31H40BrN3O4/c1-5-6-7-13-18-34(30(36)22-14-9-8-10-15-22)21(2)29-33-25-17-12-11-16-24(25)31(37)35(29)26-19-23(38-3)20-27(39-4)28(26)32/h11-12,16-17,19-22H,5-10,13-15,18H2,1-4H3
InChIKeyULYMWRPFGMJYRV-UHFFFAOYSA-N
MW598.58 g/mol
LogP7.22
Rot. Bonds11

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide (PubChem CID 42726524) has the molecular formula C31H40BrN3O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide
PubChem CID42726524
Molecular FormulaC31H40BrN3O4
Molecular Weight598.58 g/mol
Exact Mass597.22
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide
SMILESCCCCCCN(C(=O)C1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C31H40BrN3O4/c1-5-6-7-13-18-34(30(36)22-14-9-8-10-15-22)21(2)29-33-25-17-12-11-16-24(25)31(37)35(29)26-19-23(38-3)20-27(39-4)28(26)32/h11-12,16-17,19-22H,5-10,13-15,18H2,1-4H3
InChIKeyULYMWRPFGMJYRV-UHFFFAOYSA-N
XLogP7.22
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide
CID 3937987
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-cyclopentylpropanamide
CID 3936336
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159
N-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42720989
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea
CID 42722152
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide
CID 42723121
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide
CID 42723721
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42722089
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
CID 42719991
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylcyclopentanecarboxamide
CID 42721516
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide
CID 42657685

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide (CID 42726524) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide is CCCCCCN(C(=O)C1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide?
The InChIKey is ULYMWRPFGMJYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN3O4/c1-5-6-7-13-18-34(30(36)22-14-9-8-10-15-22)21(2)29-33-25-17-12-11-16-24(25)31(37)35(29)26-19-23(38-3)20-27(39-4)28(26)32/h11-12,16-17,19-22H,5-10,13-15,18H2,1-4H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide has a molecular weight of 598.58 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide is sourced from PubChem (CID 42726524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).