2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile

C17H18N4 — CID 88522415

IUPAC2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile
SMILESCN(C)/C=C1/CN(Cc2ccccc2)CC1=C(C#N)C#N
InChIInChI=1S/C17H18N4/c1-20(2)11-16-12-21(10-14-6-4-3-5-7-14)13-17(16)15(8-18)9-19/h3-7,11H,10,12-13H2,1-2H3/b16-11-
InChIKeyQJZCAWDOZKNXHH-WJDWOHSUSA-N
MW278.36 g/mol
LogP2.29
Rot. Bonds3

About 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile

2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile (PubChem CID 88522415) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile
PubChem CID88522415
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile
SMILESCN(C)/C=C1/CN(Cc2ccccc2)CC1=C(C#N)C#N
InChIInChI=1S/C17H18N4/c1-20(2)11-16-12-21(10-14-6-4-3-5-7-14)13-17(16)15(8-18)9-19/h3-7,11H,10,12-13H2,1-2H3/b16-11-
InChIKeyQJZCAWDOZKNXHH-WJDWOHSUSA-N
XLogP2.29
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile (CID 88522415) is 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile is CN(C)/C=C1/CN(Cc2ccccc2)CC1=C(C#N)C#N.
What is the InChIKey of 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
The InChIKey is QJZCAWDOZKNXHH-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H18N4/c1-20(2)11-16-12-21(10-14-6-4-3-5-7-14)13-17(16)15(8-18)9-19/h3-7,11H,10,12-13H2,1-2H3/b16-11-.
What are the key properties of 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile has a molecular weight of 278.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-benzyl-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile is sourced from PubChem (CID 88522415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).