1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine

C12H27N3O — CID 111834651

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC(OC)C(C)(C)C)NC(C)C
InChIInChI=1S/C12H27N3O/c1-9(2)15-11(13-6)14-8-10(16-7)12(3,4)5/h9-10H,8H2,1-7H3,(H2,13,14,15)
InChIKeyMWEYGWZHSPKNTA-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.62
Rot. Bonds4

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine (PubChem CID 111834651) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
PubChem CID111834651
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC(OC)C(C)(C)C)NC(C)C
InChIInChI=1S/C12H27N3O/c1-9(2)15-11(13-6)14-8-10(16-7)12(3,4)5/h9-10H,8H2,1-7H3,(H2,13,14,15)
InChIKeyMWEYGWZHSPKNTA-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111837082
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine (CID 111834651) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCC(OC)C(C)(C)C)NC(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine?
The InChIKey is MWEYGWZHSPKNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-9(2)15-11(13-6)14-8-10(16-7)12(3,4)5/h9-10H,8H2,1-7H3,(H2,13,14,15).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111834651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).