2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C16H26ClN3O2 — CID 111513098

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NC(C)COC
InChIInChI=1S/C16H26ClN3O2/c1-5-18-16(20-12(2)11-21-4)19-10-13(3)22-15-8-6-14(17)7-9-15/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyGBSHRZDMLUKMQW-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.70
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111513098) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111513098
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NC(C)COC
InChIInChI=1S/C16H26ClN3O2/c1-5-18-16(20-12(2)11-21-4)19-10-13(3)22-15-8-6-14(17)7-9-15/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyGBSHRZDMLUKMQW-UHFFFAOYSA-N
XLogP2.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.70
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
1-[2-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111513063
2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111968629
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235548
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111680429
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237399
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236352
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111513098) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NC(C)COC.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is GBSHRZDMLUKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-5-18-16(20-12(2)11-21-4)19-10-13(3)22-15-8-6-14(17)7-9-15/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 327.86 g/mol, XLogP of 2.70, 8 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-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111513098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).