2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile

C14H12N4O2 — CID 19377324

IUPAC2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile
SMILESCOc1ccc(NC(CC#N)=C(C#N)C#N)cc1OC
InChIInChI=1S/C14H12N4O2/c1-19-13-4-3-11(7-14(13)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,18H,5H2,1-2H3
InChIKeyRQDWJNDGGPMPOV-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.33
Rot. Bonds5

About 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile

2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile (PubChem CID 19377324) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile
PubChem CID19377324
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile
SMILESCOc1ccc(NC(CC#N)=C(C#N)C#N)cc1OC
InChIInChI=1S/C14H12N4O2/c1-19-13-4-3-11(7-14(13)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,18H,5H2,1-2H3
InChIKeyRQDWJNDGGPMPOV-UHFFFAOYSA-N
XLogP2.33
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.33
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

N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
2-cyano-N-(3-ethyl-4-methoxyphenyl)acetamide
CID 115172874
N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691
(3,4-dimethoxyphenyl)urea
CID 21197430
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
2-cyano-N-(3-ethenyl-4-methoxyphenyl)acetamide
CID 168523675
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
2-cyano-N-(3-methoxy-4-phenylphenyl)acetamide
CID 168520198
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082
1-cyano-N-(3-ethyl-4-methoxyphenyl)formamide
CID 115171848

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile (CID 19377324) is 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile is COc1ccc(NC(CC#N)=C(C#N)C#N)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile?
The InChIKey is RQDWJNDGGPMPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-19-13-4-3-11(7-14(13)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,18H,5H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile?
2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 19377324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).