2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide

C13H15N3O3 — CID 92664451

IUPAC2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CC#N)cc1OC
InChIInChI=1S/C13H15N3O3/c1-9(15-16-13(17)6-7-14)10-4-5-11(18-2)12(8-10)19-3/h4-5,8H,6H2,1-3H3,(H,16,17)/b15-9-
InChIKeyBJNRLGHBMBNLOZ-DHDCSXOGSA-N
MW261.28 g/mol
LogP1.46
Rot. Bonds5

About 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide

2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide (PubChem CID 92664451) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
PubChem CID92664451
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CC#N)cc1OC
InChIInChI=1S/C13H15N3O3/c1-9(15-16-13(17)6-7-14)10-4-5-11(18-2)12(8-10)19-3/h4-5,8H,6H2,1-3H3,(H,16,17)/b15-9-
InChIKeyBJNRLGHBMBNLOZ-DHDCSXOGSA-N
XLogP1.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-phenylpropanamide
CID 4146056
2-cyano-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 8022911
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 5425405
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
2-(3-bromophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1039793

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide (CID 92664451) is 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide is COc1ccc(/C(C)=N\NC(=O)CC#N)cc1OC.
What is the InChIKey of 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The InChIKey is BJNRLGHBMBNLOZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(15-16-13(17)6-7-14)10-4-5-11(18-2)12(8-10)19-3/h4-5,8H,6H2,1-3H3,(H,16,17)/b15-9-.
What are the key properties of 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide has a molecular weight of 261.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 92664451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).