5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline

C20H24N4O2 — CID 164857990

IUPAC5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1cc(C#CC2CC2)ccc1-c1cn(CC2OCCCO2)nn1
InChIInChI=1S/C20H24N4O2/c1-23(2)19-12-16(7-6-15-4-5-15)8-9-17(19)18-13-24(22-21-18)14-20-25-10-3-11-26-20/h8-9,12-13,15,20H,3-5,10-11,14H2,1-2H3
InChIKeyNDSQOTQMWVZLDE-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.54
Rot. Bonds4

About 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline

5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline (PubChem CID 164857990) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline
PubChem CID164857990
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1cc(C#CC2CC2)ccc1-c1cn(CC2OCCCO2)nn1
InChIInChI=1S/C20H24N4O2/c1-23(2)19-12-16(7-6-15-4-5-15)8-9-17(19)18-13-24(22-21-18)14-20-25-10-3-11-26-20/h8-9,12-13,15,20H,3-5,10-11,14H2,1-2H3
InChIKeyNDSQOTQMWVZLDE-UHFFFAOYSA-N
XLogP2.54
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline 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 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline (CID 164857990) is 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline is CN(C)c1cc(C#CC2CC2)ccc1-c1cn(CC2OCCCO2)nn1.
What is the InChIKey of 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline?
The InChIKey is NDSQOTQMWVZLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-23(2)19-12-16(7-6-15-4-5-15)8-9-17(19)18-13-24(22-21-18)14-20-25-10-3-11-26-20/h8-9,12-13,15,20H,3-5,10-11,14H2,1-2H3.
What are the key properties of 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline?
5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline has a molecular weight of 352.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 164857990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).