1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C20H33N3O3 — CID 111823225

IUPAC1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCCCCOC1CC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)C1(C)C
InChIInChI=1S/C20H33N3O3/c1-6-7-10-26-18-12-17(20(18,2)3)23-19(21)22-13-14-8-9-15(24-4)16(11-14)25-5/h8-9,11,17-18H,6-7,10,12-13H2,1-5H3,(H3,21,22,23)
InChIKeyDWAFFRLYSHRTIJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.09
Rot. Bonds9

About 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111823225) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111823225
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCCCCOC1CC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)C1(C)C
InChIInChI=1S/C20H33N3O3/c1-6-7-10-26-18-12-17(20(18,2)3)23-19(21)22-13-14-8-9-15(24-4)16(11-14)25-5/h8-9,11,17-18H,6-7,10,12-13H2,1-5H3,(H3,21,22,23)
InChIKeyDWAFFRLYSHRTIJ-UHFFFAOYSA-N
XLogP3.09
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)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

2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819896
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
CID 111823203
2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
CID 120514402
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
1-(3-ethoxy-2,2-dimethylcyclobutyl)-2-ethylguanidine
CID 103734487
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111823225) is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine is CCCCOC1CC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)C1(C)C.
What is the InChIKey of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is DWAFFRLYSHRTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-6-7-10-26-18-12-17(20(18,2)3)23-19(21)22-13-14-8-9-15(24-4)16(11-14)25-5/h8-9,11,17-18H,6-7,10,12-13H2,1-5H3,(H3,21,22,23).
What are the key properties of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 363.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111823225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).