1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C17H26N6O — CID 110973409

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCOC
InChIInChI=1S/C17H26N6O/c1-3-19-17(20-8-5-9-24-2)21-11-15-6-4-7-16(10-15)12-23-14-18-13-22-23/h4,6-7,10,13-14H,3,5,8-9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyCHDBLWAOCISGBW-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.42
Rot. Bonds9

About 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 110973409) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID110973409
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCOC
InChIInChI=1S/C17H26N6O/c1-3-19-17(20-8-5-9-24-2)21-11-15-6-4-7-16(10-15)12-23-14-18-13-22-23/h4,6-7,10,13-14H,3,5,8-9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyCHDBLWAOCISGBW-UHFFFAOYSA-N
XLogP1.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652618
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111643990
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111234859
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692109
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183250
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652822
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111901398
3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632407
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346
1-ethyl-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 110973409) is 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCOC.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is CHDBLWAOCISGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-3-19-17(20-8-5-9-24-2)21-11-15-6-4-7-16(10-15)12-23-14-18-13-22-23/h4,6-7,10,13-14H,3,5,8-9,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 330.44 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110973409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).