1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine

C14H23N3O2 — CID 111126267

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC)NC(C)C
InChIInChI=1S/C14H23N3O2/c1-10(2)17-14(15-3)16-9-11-7-6-8-12(18-4)13(11)19-5/h6-8,10H,9H2,1-5H3,(H2,15,16,17)
InChIKeyMQMLVNXXBOEPFH-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.78
Rot. Bonds5

About 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111126267) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111126267
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC)NC(C)C
InChIInChI=1S/C14H23N3O2/c1-10(2)17-14(15-3)16-9-11-7-6-8-12(18-4)13(11)19-5/h6-8,10H,9H2,1-5H3,(H2,15,16,17)
InChIKeyMQMLVNXXBOEPFH-UHFFFAOYSA-N
XLogP1.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.78
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'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156
2-methyl-1-(naphthalen-1-ylmethyl)-3-propan-2-ylguanidine
CID 111125819
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247756
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710294

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine (CID 111126267) is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1cccc(OC)c1OC)NC(C)C.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is MQMLVNXXBOEPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)17-14(15-3)16-9-11-7-6-8-12(18-4)13(11)19-5/h6-8,10H,9H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 265.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111126267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).