2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile

C18H15N3O2 — CID 168544265

IUPAC2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
SMILESCOc1ccc(-c2ccc(NC=C(C#N)C#N)cc2)c(OC)c1
InChIInChI=1S/C18H15N3O2/c1-22-16-7-8-17(18(9-16)23-2)14-3-5-15(6-4-14)21-12-13(10-19)11-20/h3-9,12,21H,1-2H3
InChIKeyWIFVSZFTULVXQE-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.71
Rot. Bonds5

About 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile

2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile (PubChem CID 168544265) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
PubChem CID168544265
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
SMILESCOc1ccc(-c2ccc(NC=C(C#N)C#N)cc2)c(OC)c1
InChIInChI=1S/C18H15N3O2/c1-22-16-7-8-17(18(9-16)23-2)14-3-5-15(6-4-14)21-12-13(10-19)11-20/h3-9,12,21H,1-2H3
InChIKeyWIFVSZFTULVXQE-UHFFFAOYSA-N
XLogP3.71
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
CID 168542114
2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile
CID 168543539
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile
CID 172990799
6-methoxy-N-[3-methoxy-4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57401328
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 174578494
2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168544300
N-[2-(2,2-dicyanoethenylamino)-4-methoxyphenyl]methanesulfonamide
CID 168545331

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile (CID 168544265) is 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile is COc1ccc(-c2ccc(NC=C(C#N)C#N)cc2)c(OC)c1.
What is the InChIKey of 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile?
The InChIKey is WIFVSZFTULVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-22-16-7-8-17(18(9-16)23-2)14-3-5-15(6-4-14)21-12-13(10-19)11-20/h3-9,12,21H,1-2H3.
What are the key properties of 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile?
2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile has a molecular weight of 305.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).