1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine

C16H24ClN3O2 — CID 111308270

IUPAC1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN3O2/c1-18-16(19-12-15-4-3-10-21-15)20(2)9-11-22-14-7-5-13(17)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,19)
InChIKeyAOYCJDJAXITBQN-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.40
Rot. Bonds6

About 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111308270) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111308270
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN3O2/c1-18-16(19-12-15-4-3-10-21-15)20(2)9-11-22-14-7-5-13(17)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,19)
InChIKeyAOYCJDJAXITBQN-UHFFFAOYSA-N
XLogP2.40
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.40
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

N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111661892
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111160275
N,N-dimethyl-2-[[[methyl(2-phenoxyethyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037589
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392178
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392177
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500863
2-(4-chlorophenoxy)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733141
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111308502
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111308270) is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(\NCC1CCCO1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is AOYCJDJAXITBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-18-16(19-12-15-4-3-10-21-15)20(2)9-11-22-14-7-5-13(17)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 325.84 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111308270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).