methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate

C25H27Cl2N3O4 — CID 42725686

IUPACmethyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)N(CC(C)C)C(=O)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C25H27Cl2N3O4/c1-15(2)14-30(24(32)18-10-9-17(26)13-20(18)27)16(3)23-28-21-8-6-5-7-19(21)25(33)29(23)12-11-22(31)34-4/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKeyBJRIANCCEOVHRF-UHFFFAOYSA-N
MW504.41 g/mol
LogP5.13
Rot. Bonds8

About methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate (PubChem CID 42725686) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate
PubChem CID42725686
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Namemethyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)N(CC(C)C)C(=O)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C25H27Cl2N3O4/c1-15(2)14-30(24(32)18-10-9-17(26)13-20(18)27)16(3)23-28-21-8-6-5-7-19(21)25(33)29(23)12-11-22(31)34-4/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKeyBJRIANCCEOVHRF-UHFFFAOYSA-N
XLogP5.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate with MolForge

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Related Compounds

N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42711344
N-benzyl-2,4-dichloro-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4560753
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
CID 42711720
2,4-dichloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-N-propylbenzamide
CID 42711898
2-chloro-N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 42719928
N-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 42714026
N-benzyl-2,4-dichloro-N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 5149608
N-butyl-2,4-dichloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4553731
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]benzamide
CID 42714610
4-chloro-N-ethyl-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713238
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)butanamide
CID 42711613
N-[1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42719639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate (CID 42725686) is methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(C(C)N(CC(C)C)C(=O)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is BJRIANCCEOVHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-15(2)14-30(24(32)18-10-9-17(26)13-20(18)27)16(3)23-28-21-8-6-5-7-19(21)25(33)29(23)12-11-22(31)34-4/h5-10,13,15-16H,11-12,14H2,1-4H3.
What are the key properties of methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 504.41 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 42725686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).