ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate

C24H35N3O4 — CID 42711715

IUPACethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
SMILESCCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C24H35N3O4/c1-5-8-9-12-17-27(21(28)15-16-22(29)31-7-3)18(4)23-25-20-14-11-10-13-19(20)24(30)26(23)6-2/h10-11,13-14,18H,5-9,12,15-17H2,1-4H3
InChIKeyZJHPSLDMKRQERA-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.23
Rot. Bonds12

About ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate

ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate (PubChem CID 42711715) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
PubChem CID42711715
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nameethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
SMILESCCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C24H35N3O4/c1-5-8-9-12-17-27(21(28)15-16-22(29)31-7-3)18(4)23-25-20-14-11-10-13-19(20)24(30)26(23)6-2/h10-11,13-14,18H,5-9,12,15-17H2,1-4H3
InChIKeyZJHPSLDMKRQERA-UHFFFAOYSA-N
XLogP4.23
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-pentylhexanamide
CID 42716783
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4007499
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-methylamino]-4-oxobutanoate
CID 42711700
ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate
CID 3917879
ethyl 4-[butyl-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4316094
N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]heptanamide
CID 3647553
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42717239
N-hexyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]heptanamide
CID 42711596
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)butanamide
CID 42711613
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
ethyl 4-[2-(dimethylamino)ethyl-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
CID 42715489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate (CID 42711715) is ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate is CCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1CC.
What is the InChIKey of ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate?
The InChIKey is ZJHPSLDMKRQERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-5-8-9-12-17-27(21(28)15-16-22(29)31-7-3)18(4)23-25-20-14-11-10-13-19(20)24(30)26(23)6-2/h10-11,13-14,18H,5-9,12,15-17H2,1-4H3.
What are the key properties of ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate?
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate has a molecular weight of 429.56 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate is sourced from PubChem (CID 42711715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).