1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine

C14H21F2N3O2 — CID 111752215

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCOc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3O2/c1-2-20-8-3-6-18-14(17)19-7-9-21-13-5-4-11(15)10-12(13)16/h4-5,10H,2-3,6-9H2,1H3,(H3,17,18,19)
InChIKeyXVZWRNRGPHYPJL-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.67
Rot. Bonds9

About 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine

1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine (PubChem CID 111752215) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
PubChem CID111752215
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCOc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3O2/c1-2-20-8-3-6-18-14(17)19-7-9-21-13-5-4-11(15)10-12(13)16/h4-5,10H,2-3,6-9H2,1H3,(H3,17,18,19)
InChIKeyXVZWRNRGPHYPJL-UHFFFAOYSA-N
XLogP1.67
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.67
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

2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine (CID 111752215) is 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\N)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
The InChIKey is XVZWRNRGPHYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-2-20-8-3-6-18-14(17)19-7-9-21-13-5-4-11(15)10-12(13)16/h4-5,10H,2-3,6-9H2,1H3,(H3,17,18,19).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine has a molecular weight of 301.34 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111752215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).