[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate

C25H25N3O3 — CID 42984721

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
SMILESCCC(C)c1ccc(-c2cc(C(=O)OCC(=O)NCCC#N)c3ccccc3n2)cc1
InChIInChI=1S/C25H25N3O3/c1-3-17(2)18-9-11-19(12-10-18)23-15-21(20-7-4-5-8-22(20)28-23)25(30)31-16-24(29)27-14-6-13-26/h4-5,7-12,15,17H,3,6,14,16H2,1-2H3,(H,27,29)
InChIKeyBUVVFCMEHVRFOT-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.60
Rot. Bonds8

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate (PubChem CID 42984721) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
PubChem CID42984721
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
SMILESCCC(C)c1ccc(-c2cc(C(=O)OCC(=O)NCCC#N)c3ccccc3n2)cc1
InChIInChI=1S/C25H25N3O3/c1-3-17(2)18-9-11-19(12-10-18)23-15-21(20-7-4-5-8-22(20)28-23)25(30)31-16-24(29)27-14-6-13-26/h4-5,7-12,15,17H,3,6,14,16H2,1-2H3,(H,27,29)
InChIKeyBUVVFCMEHVRFOT-UHFFFAOYSA-N
XLogP4.60
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7777394
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135809736
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2092256
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 9330416
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[2-(ethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2129067

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate (CID 42984721) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate is CCC(C)c1ccc(-c2cc(C(=O)OCC(=O)NCCC#N)c3ccccc3n2)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
The InChIKey is BUVVFCMEHVRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-17(2)18-9-11-19(12-10-18)23-15-21(20-7-4-5-8-22(20)28-23)25(30)31-16-24(29)27-14-6-13-26/h4-5,7-12,15,17H,3,6,14,16H2,1-2H3,(H,27,29).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 42984721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).