2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine

C18H27F2N3O — CID 111786847

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC1CC1)NCCc1ccc(F)cc1F
InChIInChI=1S/C18H27F2N3O/c1-2-21-18(22-9-3-11-24-13-14-4-5-14)23-10-8-15-6-7-16(19)12-17(15)20/h6-7,12,14H,2-5,8-11,13H2,1H3,(H2,21,22,23)
InChIKeyNPABGINXWIRSIA-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.88
Rot. Bonds10

About 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine

2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine (PubChem CID 111786847) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
PubChem CID111786847
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC1CC1)NCCc1ccc(F)cc1F
InChIInChI=1S/C18H27F2N3O/c1-2-21-18(22-9-3-11-24-13-14-4-5-14)23-10-8-15-6-7-16(19)12-17(15)20/h6-7,12,14H,2-5,8-11,13H2,1H3,(H2,21,22,23)
InChIKeyNPABGINXWIRSIA-UHFFFAOYSA-N
XLogP2.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965824
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,3-difluorophenyl)ethyl]-3-ethylguanidine
CID 111566727
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111393003
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111393290
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111786870
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine (CID 111786847) is 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCCOCC1CC1)NCCc1ccc(F)cc1F.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine?
The InChIKey is NPABGINXWIRSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-2-21-18(22-9-3-11-24-13-14-4-5-14)23-10-8-15-6-7-16(19)12-17(15)20/h6-7,12,14H,2-5,8-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine?
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine has a molecular weight of 339.43 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111786847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).