2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine

C16H24ClN3O — CID 111521823

IUPAC2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)NCC1CC1
InChIInChI=1S/C16H24ClN3O/c1-3-18-16(20-11-13-8-9-13)19-10-12(2)21-15-7-5-4-6-14(15)17/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyQOUHOHYCMUSMED-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.07
Rot. Bonds7

About 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine

2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111521823) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111521823
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)NCC1CC1
InChIInChI=1S/C16H24ClN3O/c1-3-18-16(20-11-13-8-9-13)19-10-12(2)21-15-7-5-4-6-14(15)17/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyQOUHOHYCMUSMED-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491536
2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
CID 111821490
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494389
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111683960
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111682326
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111503608
1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine (CID 111521823) is 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\CC(C)Oc1ccccc1Cl)NCC1CC1.
What is the InChIKey of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is QOUHOHYCMUSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-3-18-16(20-11-13-8-9-13)19-10-12(2)21-15-7-5-4-6-14(15)17/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 309.84 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111521823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).