4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline

C19H26N6 — CID 16677252

IUPAC4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)cc1
InChIInChI=1S/C19H26N6/c1-23(2)19-6-4-17(5-7-19)13-25(14-18-12-21-15-22-18)10-3-9-24-11-8-20-16-24/h4-8,11-12,15-16H,3,9-10,13-14H2,1-2H3,(H,21,22)
InChIKeyWLTSOJGIXORRHN-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.76
Rot. Bonds9

About 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline

4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline (PubChem CID 16677252) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline
PubChem CID16677252
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)cc1
InChIInChI=1S/C19H26N6/c1-23(2)19-6-4-17(5-7-19)13-25(14-18-12-21-15-22-18)10-3-9-24-11-8-20-16-24/h4-8,11-12,15-16H,3,9-10,13-14H2,1-2H3,(H,21,22)
InChIKeyWLTSOJGIXORRHN-UHFFFAOYSA-N
XLogP2.76
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline (CID 16677252) is 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)cc1.
What is the InChIKey of 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline?
The InChIKey is WLTSOJGIXORRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-23(2)19-6-4-17(5-7-19)13-25(14-18-12-21-15-22-18)10-3-9-24-11-8-20-16-24/h4-8,11-12,15-16H,3,9-10,13-14H2,1-2H3,(H,21,22).
What are the key properties of 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline?
4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline has a molecular weight of 338.46 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-imidazol-5-ylmethyl(3-imidazol-1-ylpropyl)amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 16677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).