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

C31H32BrN3O4 — CID 3937987

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCc3ccccc3)C(=O)C3CCC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H32BrN3O4/c1-20(34(30(36)22-12-9-13-22)17-16-21-10-5-4-6-11-21)29-33-25-15-8-7-14-24(25)31(37)35(29)26-18-23(38-2)19-27(39-3)28(26)32/h4-8,10-11,14-15,18-20,22H,9,12-13,16-17H2,1-3H3
InChIKeyGTVIAVJGVVDNRG-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.10
Rot. Bonds9

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

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide (PubChem CID 3937987) has the molecular formula C31H32BrN3O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide
PubChem CID3937987
Molecular FormulaC31H32BrN3O4
Molecular Weight590.52 g/mol
Exact Mass589.16
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCc3ccccc3)C(=O)C3CCC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H32BrN3O4/c1-20(34(30(36)22-12-9-13-22)17-16-21-10-5-4-6-11-21)29-33-25-15-8-7-14-24(25)31(37)35(29)26-18-23(38-2)19-27(39-3)28(26)32/h4-8,10-11,14-15,18-20,22H,9,12-13,16-17H2,1-3H3
InChIKeyGTVIAVJGVVDNRG-UHFFFAOYSA-N
XLogP6.10
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide
CID 42726524
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 42723548
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide
CID 42723721
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-ethylbutanamide
CID 42722089
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-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42722379

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide (CID 3937987) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide is COc1cc(OC)c(Br)c(-n2c(C(C)N(CCc3ccccc3)C(=O)C3CCC3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide?
The InChIKey is GTVIAVJGVVDNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O4/c1-20(34(30(36)22-12-9-13-22)17-16-21-10-5-4-6-11-21)29-33-25-15-8-7-14-24(25)31(37)35(29)26-18-23(38-2)19-27(39-3)28(26)32/h4-8,10-11,14-15,18-20,22H,9,12-13,16-17H2,1-3H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)cyclobutanecarboxamide has a molecular weight of 590.52 g/mol, XLogP of 6.10, 9 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-(2-phenylethyl)cyclobutanecarboxamide is sourced from PubChem (CID 3937987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).