1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H32IN5O — CID 109390705

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCc2cnn(C)c2)C1(CC)CC.I
InChIInChI=1S/C17H31N5O.HI/c1-6-17(7-2)14(9-15(17)23-8-3)21-16(18-4)19-10-13-11-20-22(5)12-13;/h11-12,14-15H,6-10H2,1-5H3,(H2,18,19,21);1H
InChIKeyNCSDRDAOLPFHOV-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.69
Rot. Bonds7

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109390705) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109390705
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCc2cnn(C)c2)C1(CC)CC.I
InChIInChI=1S/C17H31N5O.HI/c1-6-17(7-2)14(9-15(17)23-8-3)21-16(18-4)19-10-13-11-20-22(5)12-13;/h11-12,14-15H,6-10H2,1-5H3,(H2,18,19,21);1H
InChIKeyNCSDRDAOLPFHOV-UHFFFAOYSA-N
XLogP2.69
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide 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-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109390518
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109390783
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109390538
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390784
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109390290
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109390749
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109390685
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 84589960
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 75432268
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 98562532

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 109390705) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCc2cnn(C)c2)C1(CC)CC.I.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NCSDRDAOLPFHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-6-17(7-2)14(9-15(17)23-8-3)21-16(18-4)19-10-13-11-20-22(5)12-13;/h11-12,14-15H,6-10H2,1-5H3,(H2,18,19,21);1H.
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109390705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).