1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C17H29N3O2 — CID 111710367

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-17(2,3)15(22-6)12-20-16(18-4)19-11-13-7-9-14(21-5)10-8-13/h7-10,15H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeySJRPQNLTWGNKAT-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.42
Rot. Bonds6

About 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111710367) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111710367
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-17(2,3)15(22-6)12-20-16(18-4)19-11-13-7-9-14(21-5)10-8-13/h7-10,15H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeySJRPQNLTWGNKAT-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)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-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710614
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111710401
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111711246
N-ethyl-4-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111710931
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710090
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111709753
1-(2-methoxy-3,3-dimethylbutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111710162
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111711296

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111710367) is 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)cc1)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is SJRPQNLTWGNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2,3)15(22-6)12-20-16(18-4)19-11-13-7-9-14(21-5)10-8-13/h7-10,15H,11-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111710367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).