3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile

C21H20N4 — CID 134118093

IUPAC3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C21H20N4/c1-25(14-4-13-22)17-11-9-16(10-12-17)21-23-18-7-2-5-15-6-3-8-19(24-21)20(15)18/h2-3,5-12,21,23-24H,4,14H2,1H3
InChIKeyWIOQTIDRBZWNTA-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.73
Rot. Bonds4

About 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile

3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile (PubChem CID 134118093) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
PubChem CID134118093
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C21H20N4/c1-25(14-4-13-22)17-11-9-16(10-12-17)21-23-18-7-2-5-15-6-3-8-19(24-21)20(15)18/h2-3,5-12,21,23-24H,4,14H2,1H3
InChIKeyWIOQTIDRBZWNTA-UHFFFAOYSA-N
XLogP4.73
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile (CID 134118093) is 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile?
The InChIKey is WIOQTIDRBZWNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-25(14-4-13-22)17-11-9-16(10-12-17)21-23-18-7-2-5-15-6-3-8-19(24-21)20(15)18/h2-3,5-12,21,23-24H,4,14H2,1H3.
What are the key properties of 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile?
3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile has a molecular weight of 328.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile is sourced from PubChem (CID 134118093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).