ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate

C29H37N3O4 — CID 4007499

IUPACethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
SMILESCCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C29H37N3O4/c1-5-7-8-11-20-31(26(33)18-19-27(34)36-6-2)22(4)28-30-25-13-10-9-12-24(25)29(35)32(28)23-16-14-21(3)15-17-23/h9-10,12-17,22H,5-8,11,18-20H2,1-4H3
InChIKeyAPYNZJRBAVCEED-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.51
Rot. Bonds12

About ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate

ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate (PubChem CID 4007499) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
PubChem CID4007499
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nameethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
SMILESCCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C29H37N3O4/c1-5-7-8-11-20-31(26(33)18-19-27(34)36-6-2)22(4)28-30-25-13-10-9-12-24(25)29(35)32(28)23-16-14-21(3)15-17-23/h9-10,12-17,22H,5-8,11,18-20H2,1-4H3
InChIKeyAPYNZJRBAVCEED-UHFFFAOYSA-N
XLogP5.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42717239
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
CID 42711715
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
ethyl 4-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl-propylamino]-4-oxobutanoate
CID 42721828
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431
ethyl 4-[2-(dimethylamino)ethyl-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
CID 42715489
ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate
CID 3917879
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylhexanamide
CID 42721882
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylnonanamide
CID 4661331
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate (CID 4007499) is ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate is CCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
The InChIKey is APYNZJRBAVCEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-7-8-11-20-31(26(33)18-19-27(34)36-6-2)22(4)28-30-25-13-10-9-12-24(25)29(35)32(28)23-16-14-21(3)15-17-23/h9-10,12-17,22H,5-8,11,18-20H2,1-4H3.
What are the key properties of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate?
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate has a molecular weight of 491.63 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 4007499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).