N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide

C33H30ClN3O3 — CID 4237353

IUPACN-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
SMILESCOc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)CCc3ccccc3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C33H30ClN3O3/c1-23(36(22-25-11-7-4-8-12-25)31(38)20-13-24-9-5-3-6-10-24)32-35-30-21-26(34)14-19-29(30)33(39)37(32)27-15-17-28(40-2)18-16-27/h3-12,14-19,21,23H,13,20,22H2,1-2H3
InChIKeyOVAHTKOTKZYSLW-UHFFFAOYSA-N
MW552.07 g/mol
LogP6.77
Rot. Bonds9

About N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide

N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide (PubChem CID 4237353) has the molecular formula C33H30ClN3O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
PubChem CID4237353
Molecular FormulaC33H30ClN3O3
Molecular Weight552.07 g/mol
Exact Mass551.20
IUPAC NameN-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
SMILESCOc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)CCc3ccccc3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C33H30ClN3O3/c1-23(36(22-25-11-7-4-8-12-25)31(38)20-13-24-9-5-3-6-10-24)32-35-30-21-26(34)14-19-29(30)33(39)37(32)27-15-17-28(40-2)18-16-27/h3-12,14-19,21,23H,13,20,22H2,1-2H3
InChIKeyOVAHTKOTKZYSLW-UHFFFAOYSA-N
XLogP6.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42717939
2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
CID 42718493
N-benzyl-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]furan-2-carboxamide
CID 42720138
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
CID 42657545
4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 5106854
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 42717344
N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide
CID 42714594
ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 5161627
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenoxyacetamide
CID 42657601
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42718068
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42717924

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide (CID 4237353) is N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide is COc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)CCc3ccccc3)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide?
The InChIKey is OVAHTKOTKZYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O3/c1-23(36(22-25-11-7-4-8-12-25)31(38)20-13-24-9-5-3-6-10-24)32-35-30-21-26(34)14-19-29(30)33(39)37(32)27-15-17-28(40-2)18-16-27/h3-12,14-19,21,23H,13,20,22H2,1-2H3.
What are the key properties of N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide?
N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide has a molecular weight of 552.07 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 4237353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).