1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine

C16H26ClN3O2 — CID 111896353

IUPAC1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCCOc1ccc(Cl)cc1C
InChIInChI=1S/C16H26ClN3O2/c1-4-21-11-9-20-16(18-3)19-8-5-10-22-15-7-6-14(17)12-13(15)2/h6-7,12H,4-5,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyKCCPTJIKUDMBAS-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.62
Rot. Bonds9

About 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine

1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111896353) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111896353
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCCOc1ccc(Cl)cc1C
InChIInChI=1S/C16H26ClN3O2/c1-4-21-11-9-20-16(18-3)19-8-5-10-22-15-7-6-14(17)12-13(15)2/h6-7,12H,4-5,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyKCCPTJIKUDMBAS-UHFFFAOYSA-N
XLogP2.62
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946260
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-[3-(4-chloro-2-methylphenoxy)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524305
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222280
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111221827
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111896353) is 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCCCOc1ccc(Cl)cc1C.
What is the InChIKey of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is KCCPTJIKUDMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-4-21-11-9-20-16(18-3)19-8-5-10-22-15-7-6-14(17)12-13(15)2/h6-7,12H,4-5,8-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 327.86 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111896353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).