5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile

C19H17N3O3 — CID 139237369

IUPAC5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2COC3C)cc1OC
InChIInChI=1S/C19H17N3O3/c1-10-17-12(7-20)19(22)13(8-21)18(14(17)9-25-10)11-4-5-15(23-2)16(6-11)24-3/h4-6,10H,9,22H2,1-3H3
InChIKeyUCRKRPXXSQROET-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.29
Rot. Bonds3

About 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile

5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile (PubChem CID 139237369) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile
PubChem CID139237369
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2COC3C)cc1OC
InChIInChI=1S/C19H17N3O3/c1-10-17-12(7-20)19(22)13(8-21)18(14(17)9-25-10)11-4-5-15(23-2)16(6-11)24-3/h4-6,10H,9,22H2,1-3H3
InChIKeyUCRKRPXXSQROET-UHFFFAOYSA-N
XLogP3.29
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
(8R)-2-amino-4-(3,4-dimethoxyphenyl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7114169
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
4-amino-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carbonitrile
CID 116646948
(7S)-2-amino-4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile
CID 95558041
6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
CID 116862627
2-amino-4-(3,4-dimethoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 856329
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
2-amino-4-(3,4-dimethoxyphenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzene-1,3-dicarbonitrile
CID 102417286
2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile
CID 7378054
2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378055

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile?
The IUPAC name of 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile (CID 139237369) is 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2COC3C)cc1OC.
What is the InChIKey of 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile?
The InChIKey is UCRKRPXXSQROET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-10-17-12(7-20)19(22)13(8-21)18(14(17)9-25-10)11-4-5-15(23-2)16(6-11)24-3/h4-6,10H,9,22H2,1-3H3.
What are the key properties of 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile?
5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile is sourced from PubChem (CID 139237369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).