3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide

C17H20N4O3 — CID 168543867

IUPAC3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
SMILESCCN(CC)C(=O)c1cc(NC=C(C#N)C#N)c(OC)c(OC)c1
InChIInChI=1S/C17H20N4O3/c1-5-21(6-2)17(22)13-7-14(20-11-12(9-18)10-19)16(24-4)15(8-13)23-3/h7-8,11,20H,5-6H2,1-4H3
InChIKeyFEBGJLWKIHXTFO-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.53
Rot. Bonds7

About 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide

3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide (PubChem CID 168543867) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
PubChem CID168543867
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
SMILESCCN(CC)C(=O)c1cc(NC=C(C#N)C#N)c(OC)c(OC)c1
InChIInChI=1S/C17H20N4O3/c1-5-21(6-2)17(22)13-7-14(20-11-12(9-18)10-19)16(24-4)15(8-13)23-3/h7-8,11,20H,5-6H2,1-4H3
InChIKeyFEBGJLWKIHXTFO-UHFFFAOYSA-N
XLogP2.53
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
N-[5-(diethylcarbamoyl)-2,3-dimethoxyphenyl]pyridine-2-carboxamide
CID 26433865
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
3-(2,2-dicyanoethenylamino)-N,N-diethylbenzamide
CID 17194664
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
N-[2-(diethylcarbamoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108570778
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 169367971
3-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168518416
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
CID 168545462
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide
CID 47796126

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide (CID 168543867) is 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide is CCN(CC)C(=O)c1cc(NC=C(C#N)C#N)c(OC)c(OC)c1.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide?
The InChIKey is FEBGJLWKIHXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-5-21(6-2)17(22)13-7-14(20-11-12(9-18)10-19)16(24-4)15(8-13)23-3/h7-8,11,20H,5-6H2,1-4H3.
What are the key properties of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide?
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide has a molecular weight of 328.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide is sourced from PubChem (CID 168543867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).