2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C18H36N4O — CID 111138219

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1(N(C)C)CCCC(C)C1)NCC1CCCO1
InChIInChI=1S/C18H36N4O/c1-5-19-17(20-13-16-9-7-11-23-16)21-14-18(22(3)4)10-6-8-15(2)12-18/h15-16H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyTWGQLAUOAOTRGQ-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.23
Rot. Bonds6

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138219) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138219
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1(N(C)C)CCCC(C)C1)NCC1CCCO1
InChIInChI=1S/C18H36N4O/c1-5-19-17(20-13-16-9-7-11-23-16)21-14-18(22(3)4)10-6-8-15(2)12-18/h15-16H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyTWGQLAUOAOTRGQ-UHFFFAOYSA-N
XLogP2.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.23
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

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-propylguanidine
CID 111228683
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343818
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022217
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973059
N,N,3-trimethyl-1-[(oxolan-2-ylmethylamino)methyl]cyclohexan-1-amine
CID 61212304
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712317
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141870
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130023
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111650062
1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130004
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 62358998

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111138219) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1(N(C)C)CCCC(C)C1)NCC1CCCO1.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is TWGQLAUOAOTRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-5-19-17(20-13-16-9-7-11-23-16)21-14-18(22(3)4)10-6-8-15(2)12-18/h15-16H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 324.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).