2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile

C20H18N4 — CID 11099060

IUPAC2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccccc1)N(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H18N4/c21-15-18(16-22)20(17-9-3-1-4-10-17)24(23-13-7-8-14-23)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-14H2
InChIKeySULGHGUHDGKPOS-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.96
Rot. Bonds4

About 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile

2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile (PubChem CID 11099060) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
PubChem CID11099060
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccccc1)N(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H18N4/c21-15-18(16-22)20(17-9-3-1-4-10-17)24(23-13-7-8-14-23)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-14H2
InChIKeySULGHGUHDGKPOS-UHFFFAOYSA-N
XLogP3.96
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile (CID 11099060) is 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile is N#CC(C#N)=C(c1ccccc1)N(c1ccccc1)N1CCCC1.
What is the InChIKey of 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
The InChIKey is SULGHGUHDGKPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c21-15-18(16-22)20(17-9-3-1-4-10-17)24(23-13-7-8-14-23)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-14H2.
What are the key properties of 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile has a molecular weight of 314.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 11099060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).