3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C21H33N3O2 — CID 109385221

IUPAC3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(OC2CCCCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C21H33N3O2/c1-22-21(24(2)15-18-11-12-25-16-18)23-14-17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h6-7,10,13,18-19H,3-5,8-9,11-12,14-16H2,1-2H3,(H,22,23)
InChIKeyZBZCTODICRFSGM-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.44
Rot. Bonds6

About 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385221) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385221
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(OC2CCCCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C21H33N3O2/c1-22-21(24(2)15-18-11-12-25-16-18)23-14-17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h6-7,10,13,18-19H,3-5,8-9,11-12,14-16H2,1-2H3,(H,22,23)
InChIKeyZBZCTODICRFSGM-UHFFFAOYSA-N
XLogP3.44
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382384
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 109384691
1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386654
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109384749
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 109381682
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109382309
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109385270
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 109384667

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385221) is 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1cccc(OC2CCCCC2)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ZBZCTODICRFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-22-21(24(2)15-18-11-12-25-16-18)23-14-17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h6-7,10,13,18-19H,3-5,8-9,11-12,14-16H2,1-2H3,(H,22,23).
What are the key properties of 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 359.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).