1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

C19H31N7 — CID 111011051

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1nncn1CC)c1ccccc1
InChIInChI=1S/C19H31N7/c1-5-25(6-2)17(16-11-9-8-10-12-16)13-21-19(20-4)22-14-18-24-23-15-26(18)7-3/h8-12,15,17H,5-7,13-14H2,1-4H3,(H2,20,21,22)
InChIKeyMKIAUJRHVHZNQH-UHFFFAOYSA-N
MW357.51 g/mol
LogP2.05
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111011051) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111011051
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1nncn1CC)c1ccccc1
InChIInChI=1S/C19H31N7/c1-5-25(6-2)17(16-11-9-8-10-12-16)13-21-19(20-4)22-14-18-24-23-15-26(18)7-3/h8-12,15,17H,5-7,13-14H2,1-4H3,(H2,20,21,22)
InChIKeyMKIAUJRHVHZNQH-UHFFFAOYSA-N
XLogP2.05
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine 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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111891631
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403436
1-[(1-benzylimidazol-2-yl)methyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine
CID 111791378
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111011147
1-[(2-ethoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111881755
1-(2,2-diphenylethyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84584139
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111011225
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855909
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111011051) is 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N/C)NCc1nncn1CC)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is MKIAUJRHVHZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-5-25(6-2)17(16-11-9-8-10-12-16)13-21-19(20-4)22-14-18-24-23-15-26(18)7-3/h8-12,15,17H,5-7,13-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 357.51 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111011051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).