[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate

C26H27N3O4 — CID 27803008

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C26H27N3O4/c1-4-32-20-12-10-19(11-13-20)29(15-7-14-27)25(30)17-33-26(31)22-16-24(18(2)3)28-23-9-6-5-8-21(22)23/h5-6,8-13,16,18H,4,7,15,17H2,1-3H3
InChIKeyHBZNDUREYICCFG-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.86
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 27803008) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
PubChem CID27803008
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C26H27N3O4/c1-4-32-20-12-10-19(11-13-20)29(15-7-14-27)25(30)17-33-26(31)22-16-24(18(2)3)28-23-9-6-5-8-21(22)23/h5-6,8-13,16,18H,4,7,15,17H2,1-3H3
InChIKeyHBZNDUREYICCFG-UHFFFAOYSA-N
XLogP4.86
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179674
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
CID 46675585
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525071
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate (CID 27803008) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is HBZNDUREYICCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-32-20-12-10-19(11-13-20)29(15-7-14-27)25(30)17-33-26(31)22-16-24(18(2)3)28-23-9-6-5-8-21(22)23/h5-6,8-13,16,18H,4,7,15,17H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 27803008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).