2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide

C30H32ClN3O3 — CID 42721522

IUPAC2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H32ClN3O3/c1-5-37-23-16-14-22(15-17-23)34-28(32-27-13-9-7-11-25(27)30(34)36)21(4)33(19-18-20(2)3)29(35)24-10-6-8-12-26(24)31/h6-17,20-21H,5,18-19H2,1-4H3
InChIKeyOXIMDPUXDSYOJK-UHFFFAOYSA-N
MW518.06 g/mol
LogP6.69
Rot. Bonds9

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

2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (PubChem CID 42721522) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
PubChem CID42721522
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H32ClN3O3/c1-5-37-23-16-14-22(15-17-23)34-28(32-27-13-9-7-11-25(27)30(34)36)21(4)33(19-18-20(2)3)29(35)24-10-6-8-12-26(24)31/h6-17,20-21H,5,18-19H2,1-4H3
InChIKeyOXIMDPUXDSYOJK-UHFFFAOYSA-N
XLogP6.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3-methylbutyl)-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 5125474
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42721528
2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42716924
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 5196601
2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42721500
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 3986184
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 3396625
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 42721505
2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 4561997
3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 3366105
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 42716918

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (CID 42721522) is 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is CCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccccc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The InChIKey is OXIMDPUXDSYOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-5-37-23-16-14-22(15-17-23)34-28(32-27-13-9-7-11-25(27)30(34)36)21(4)33(19-18-20(2)3)29(35)24-10-6-8-12-26(24)31/h6-17,20-21H,5,18-19H2,1-4H3.
What are the key properties of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 518.06 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).