2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide

C29H29Cl2N3O3 — CID 4561997

IUPAC2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(Cl)cc1Cl)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C29H29Cl2N3O3/c1-4-17-33(28(35)22-16-11-19(30)18-24(22)31)26(5-2)27-32-25-10-8-7-9-23(25)29(36)34(27)20-12-14-21(15-13-20)37-6-3/h7-16,18,26H,4-6,17H2,1-3H3
InChIKeyUMCATWHDTTZOPF-UHFFFAOYSA-N
MW538.48 g/mol
LogP7.09
Rot. Bonds9

About 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide

2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide (PubChem CID 4561997) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
PubChem CID4561997
Molecular FormulaC29H29Cl2N3O3
Molecular Weight538.48 g/mol
Exact Mass537.16
IUPAC Name2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(Cl)cc1Cl)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C29H29Cl2N3O3/c1-4-17-33(28(35)22-16-11-19(30)18-24(22)31)26(5-2)27-32-25-10-8-7-9-23(25)29(36)34(27)20-12-14-21(15-13-20)37-6-3/h7-16,18,26H,4-6,17H2,1-3H3
InChIKeyUMCATWHDTTZOPF-UHFFFAOYSA-N
XLogP7.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 4018495
2,4-dichloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-N-propylbenzamide
CID 42711898
2-chloro-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]-N-propylbenzamide
CID 42716285
2,4-dichloro-N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42722668
2,4-dichloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
CID 42723385
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42721522
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]benzamide
CID 42714610
3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 3497094
3,4-dichloro-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 5187207
2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 5197120
N-benzyl-2-(4-chlorophenoxy)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]acetamide
CID 4240011
1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-ethyl-1-propylurea
CID 42720389

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide (CID 4561997) is 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide is CCCN(C(=O)c1ccc(Cl)cc1Cl)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide?
The InChIKey is UMCATWHDTTZOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-4-17-33(28(35)22-16-11-19(30)18-24(22)31)26(5-2)27-32-25-10-8-7-9-23(25)29(36)34(27)20-12-14-21(15-13-20)37-6-3/h7-16,18,26H,4-6,17H2,1-3H3.
What are the key properties of 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide?
2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide has a molecular weight of 538.48 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide is sourced from PubChem (CID 4561997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).