ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate

C31H33N3O5 — CID 5161627

IUPACethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C31H33N3O5/c1-4-38-25-17-15-24(16-18-25)34-30(32-27-14-10-9-13-26(27)31(34)37)22(3)33(21-23-11-7-6-8-12-23)28(35)19-20-29(36)39-5-2/h6-18,22H,4-5,19-21H2,1-3H3
InChIKeyKTJKULNCDFCCMG-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.22
Rot. Bonds11

About ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate

ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate (PubChem CID 5161627) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
PubChem CID5161627
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C31H33N3O5/c1-4-38-25-17-15-24(16-18-25)34-30(32-27-14-10-9-13-26(27)31(34)37)22(3)33(21-23-11-7-6-8-12-23)28(35)19-20-29(36)39-5-2/h6-18,22H,4-5,19-21H2,1-3H3
InChIKeyKTJKULNCDFCCMG-UHFFFAOYSA-N
XLogP5.22
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl-propylamino]-4-oxobutanoate
CID 42721828
ethyl 4-[2-(dimethylamino)ethyl-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
CID 42715489
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4007499
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylfuran-2-carboxamide
CID 42721625
ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
CID 42721094
1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide
CID 42721895
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)heptanamide
CID 42721462
N-(2-amino-2-oxoethyl)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 23401222
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
ethyl 4-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl-propylamino]-4-oxobutanoate
CID 42722732
4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 4312468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate (CID 5161627) is ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
The InChIKey is KTJKULNCDFCCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-4-38-25-17-15-24(16-18-25)34-30(32-27-14-10-9-13-26(27)31(34)37)22(3)33(21-23-11-7-6-8-12-23)28(35)19-20-29(36)39-5-2/h6-18,22H,4-5,19-21H2,1-3H3.
What are the key properties of ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate has a molecular weight of 527.62 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 5161627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).