1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

C21H33N5O2 — CID 111693420

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C21H33N5O2/c1-3-4-12-27-14-15-28-13-10-24-21(22-2)25-16-19-5-7-20(8-6-19)17-26-11-9-23-18-26/h5-9,11,18H,3-4,10,12-17H2,1-2H3,(H2,22,24,25)
InChIKeyGGWUEKICAFJQFF-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.43
Rot. Bonds13

About 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111693420) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111693420
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C21H33N5O2/c1-3-4-12-27-14-15-28-13-10-24-21(22-2)25-16-19-5-7-20(8-6-19)17-26-11-9-23-18-26/h5-9,11,18H,3-4,10,12-17H2,1-2H3,(H2,22,24,25)
InChIKeyGGWUEKICAFJQFF-UHFFFAOYSA-N
XLogP2.43
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.43
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-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]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-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409161
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409160
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111891075
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971855
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111310940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (CID 111693420) is 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is CCCCOCCOCCN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is GGWUEKICAFJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-3-4-12-27-14-15-28-13-10-24-21(22-2)25-16-19-5-7-20(8-6-19)17-26-11-9-23-18-26/h5-9,11,18H,3-4,10,12-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 387.53 g/mol, XLogP of 2.43, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111693420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).