(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

C21H26N3O3+ — CID 8818931

IUPAC(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)Cc2ccccc2C#N)cc1OCC
InChIInChI=1S/C21H25N3O3/c1-4-26-19-11-10-18(12-20(19)27-5-2)23-21(25)15-24(3)14-17-9-7-6-8-16(17)13-22/h6-12H,4-5,14-15H2,1-3H3,(H,23,25)/p+1
InChIKeyWJWFTCGBYTZYDZ-UHFFFAOYSA-O
MW368.46 g/mol
LogP2.01
Rot. Bonds9

About (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8818931) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8818931
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)Cc2ccccc2C#N)cc1OCC
InChIInChI=1S/C21H25N3O3/c1-4-26-19-11-10-18(12-20(19)27-5-2)23-21(25)15-24(3)14-17-9-7-6-8-16(17)13-22/h6-12H,4-5,14-15H2,1-3H3,(H,23,25)/p+1
InChIKeyWJWFTCGBYTZYDZ-UHFFFAOYSA-O
XLogP2.01
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyanophenyl)methyl-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 8789289
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
CID 8818950
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622124
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818865
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588168
N-(2-cyanophenyl)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801790
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (CID 8818931) is (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is CCOc1ccc(NC(=O)C[NH+](C)Cc2ccccc2C#N)cc1OCC.
What is the InChIKey of (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is WJWFTCGBYTZYDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O3/c1-4-26-19-11-10-18(12-20(19)27-5-2)23-21(25)15-24(3)14-17-9-7-6-8-16(17)13-22/h6-12H,4-5,14-15H2,1-3H3,(H,23,25)/p+1.
What are the key properties of (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 368.46 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8818931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).