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

C17H26ClN3O2 — CID 111510678

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C17H26ClN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyHOBFQCPDCVWDIW-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.84
Rot. Bonds7

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

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111510678) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111510678
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C17H26ClN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyHOBFQCPDCVWDIW-UHFFFAOYSA-N
XLogP2.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111497295
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111680557
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137954
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 109410345
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111139858
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136679
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792200

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111510678) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCCO1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is HOBFQCPDCVWDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 339.87 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111510678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).