3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C17H26ClN3O2 — CID 109382292

IUPAC3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC(OC)c1cccc(Cl)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H26ClN3O2/c1-19-17(21(2)11-13-7-8-23-12-13)20-10-16(22-3)14-5-4-6-15(18)9-14/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeyMTCSBAYFAQPRSF-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.57
Rot. Bonds6

About 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382292) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382292
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC(OC)c1cccc(Cl)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H26ClN3O2/c1-19-17(21(2)11-13-7-8-23-12-13)20-10-16(22-3)14-5-4-6-15(18)9-14/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeyMTCSBAYFAQPRSF-UHFFFAOYSA-N
XLogP2.57
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.57
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

3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385236
1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine
CID 111500141
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
1,2-dimethyl-3-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386530
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420816
3-[3-(4-chloro-2-methylphenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384044
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
CID 109384537
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109382292) is 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCC(OC)c1cccc(Cl)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is MTCSBAYFAQPRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-19-17(21(2)11-13-7-8-23-12-13)20-10-16(22-3)14-5-4-6-15(18)9-14/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 339.87 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).