2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile

C18H24FN5O — CID 18918109

IUPAC2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCCCN(CCOC)Cc1ccc(F)cc1)=C(C#N)C#N
InChIInChI=1S/C18H24FN5O/c1-22-18(16(12-20)13-21)23-8-3-9-24(10-11-25-2)14-15-4-6-17(19)7-5-15/h4-7,22-23H,3,8-11,14H2,1-2H3
InChIKeyQMQJTZHSUIRELI-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.73
Rot. Bonds11

About 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile

2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile (PubChem CID 18918109) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile
PubChem CID18918109
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCCCN(CCOC)Cc1ccc(F)cc1)=C(C#N)C#N
InChIInChI=1S/C18H24FN5O/c1-22-18(16(12-20)13-21)23-8-3-9-24(10-11-25-2)14-15-4-6-17(19)7-5-15/h4-7,22-23H,3,8-11,14H2,1-2H3
InChIKeyQMQJTZHSUIRELI-UHFFFAOYSA-N
XLogP1.73
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile (CID 18918109) is 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile is CNC(NCCCN(CCOC)Cc1ccc(F)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile?
The InChIKey is QMQJTZHSUIRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-22-18(16(12-20)13-21)23-8-3-9-24(10-11-25-2)14-15-4-6-17(19)7-5-15/h4-7,22-23H,3,8-11,14H2,1-2H3.
What are the key properties of 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile?
2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile has a molecular weight of 345.42 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile is sourced from PubChem (CID 18918109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).