5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile

C16H18N2O3 — CID 115671135

IUPAC5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
SMILESCCOc1ccc(NCc2ccc(C#N)o2)cc1OCC
InChIInChI=1S/C16H18N2O3/c1-3-19-15-8-5-12(9-16(15)20-4-2)18-11-14-7-6-13(10-17)21-14/h5-9,18H,3-4,11H2,1-2H3
InChIKeyRZDXGCIECTWEIW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.56
Rot. Bonds7

About 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile

5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile (PubChem CID 115671135) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
PubChem CID115671135
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
SMILESCCOc1ccc(NCc2ccc(C#N)o2)cc1OCC
InChIInChI=1S/C16H18N2O3/c1-3-19-15-8-5-12(9-16(15)20-4-2)18-11-14-7-6-13(10-17)21-14/h5-9,18H,3-4,11H2,1-2H3
InChIKeyRZDXGCIECTWEIW-UHFFFAOYSA-N
XLogP3.56
TPSA67.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-ethoxy-4-methoxyanilino)methyl]furan-2-yl]methanol
CID 64580720
5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
CID 113481534
5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
CID 107678453
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
[5-[(5-chlorofuran-2-yl)methylamino]-2-ethoxyphenyl]methanol
CID 54880065
5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
CID 103818814
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
5-[[[6-(2-methoxyethoxy)-3-pyridinyl]amino]methyl]furan-2-carbonitrile
CID 115748697
5-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]furan-2-carbonitrile
CID 115743919
5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
CID 79553076
5-[(5-tert-butyl-2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115743415

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile (CID 115671135) is 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile is CCOc1ccc(NCc2ccc(C#N)o2)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile?
The InChIKey is RZDXGCIECTWEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-19-15-8-5-12(9-16(15)20-4-2)18-11-14-7-6-13(10-17)21-14/h5-9,18H,3-4,11H2,1-2H3.
What are the key properties of 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile?
5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile has a molecular weight of 286.33 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 115671135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).