1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine

C18H31N3O — CID 119131182

IUPAC1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31N3O/c1-19-17(20-10-13-2-3-22-11-13)21-12-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,2-12H2,1H3,(H2,19,20,21)
InChIKeyMHSFISUGBTVYAT-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.40
Rot. Bonds4

About 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine

1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 119131182) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID119131182
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31N3O/c1-19-17(20-10-13-2-3-22-11-13)21-12-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,2-12H2,1H3,(H2,19,20,21)
InChIKeyMHSFISUGBTVYAT-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.40
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-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119157801
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150936
1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111255352
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150946
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111260389
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150985
3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381598
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111197454
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119150928
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162909
N,N-dimethyl-1-[[[N'-methyl-N-(oxan-4-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 119140447

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine (CID 119131182) is 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is MHSFISUGBTVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-19-17(20-10-13-2-3-22-11-13)21-12-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,2-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 305.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 119131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).