1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

C17H36N4O — CID 111608023

IUPAC1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(C)(C)OC)NCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C17H36N4O/c1-14-9-8-10-17(11-14,21(5)6)13-20-15(18-4)19-12-16(2,3)22-7/h14H,8-13H2,1-7H3,(H2,18,19,20)
InChIKeySCXULFYJVAENPC-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.09
Rot. Bonds6

About 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111608023) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111608023
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(C)(C)OC)NCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C17H36N4O/c1-14-9-8-10-17(11-14,21(5)6)13-20-15(18-4)19-12-16(2,3)22-7/h14H,8-13H2,1-7H3,(H2,18,19,20)
InChIKeySCXULFYJVAENPC-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.09
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-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940452
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431211
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955351
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410047
1-(1-cyclopropylpyrrolidin-3-yl)-3-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylguanidine
CID 119150209
2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3,3-dimethylbutanamide
CID 76895695
1-(1-cyclopropylpyrrolidin-3-yl)-3-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylguanidine;hydroiodide
CID 119150208
2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119861051
2-(tert-butylamino)-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]acetamide
CID 78986830
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111607295
(2S)-2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-methylbutanamide
CID 61211559
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143425

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111608023) is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is C/N=C(\NCC(C)(C)OC)NCC1(N(C)C)CCCC(C)C1.
What is the InChIKey of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is SCXULFYJVAENPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-14-9-8-10-17(11-14,21(5)6)13-20-15(18-4)19-12-16(2,3)22-7/h14H,8-13H2,1-7H3,(H2,18,19,20).
What are the key properties of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 312.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111608023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).