[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C21H25N4O3+ — CID 9222823

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C21H24N4O3/c1-24(15-20(26)23-17-9-11-19(28-2)12-10-17)16-21(27)25(14-6-13-22)18-7-4-3-5-8-18/h3-5,7-12H,6,14-16H2,1-2H3,(H,23,26)/p+1
InChIKeyPMFYQBQVXAFURU-UHFFFAOYSA-O
MW381.46 g/mol
LogP1.10
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9222823) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9222823
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C21H24N4O3/c1-24(15-20(26)23-17-9-11-19(28-2)12-10-17)16-21(27)25(14-6-13-22)18-7-4-3-5-8-18/h3-5,7-12H,6,14-16H2,1-2H3,(H,23,26)/p+1
InChIKeyPMFYQBQVXAFURU-UHFFFAOYSA-O
XLogP1.10
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9223004
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899
[2-(2-fluoroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658345
[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817086
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
[2-(2-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9223006
[2-(diethylamino)-2-oxoethyl]-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8692370
[2-(2-benzoylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2113876
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9222823) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)CC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is PMFYQBQVXAFURU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c1-24(15-20(26)23-17-9-11-19(28-2)12-10-17)16-21(27)25(14-6-13-22)18-7-4-3-5-8-18/h3-5,7-12H,6,14-16H2,1-2H3,(H,23,26)/p+1.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 381.46 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9222823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).