1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C21H29FN4O2 — CID 111501811

IUPAC1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC(C)Oc1ccccc1F)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H29FN4O2/c1-16(28-19-9-4-3-8-17(19)22)14-24-21(23-2)25-15-18(20-10-7-13-27-20)26-11-5-6-12-26/h3-4,7-10,13,16,18H,5-6,11-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyLSALWLPYUCCMRT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.19
Rot. Bonds8

About 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111501811) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111501811
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC(C)Oc1ccccc1F)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H29FN4O2/c1-16(28-19-9-4-3-8-17(19)22)14-24-21(23-2)25-15-18(20-10-7-13-27-20)26-11-5-6-12-26/h3-4,7-10,13,16,18H,5-6,11-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyLSALWLPYUCCMRT-UHFFFAOYSA-N
XLogP3.19
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684029
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007374
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111791341
1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111578317
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001979
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008205
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009062
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111501811) is 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCC(C)Oc1ccccc1F)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is LSALWLPYUCCMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-16(28-19-9-4-3-8-17(19)22)14-24-21(23-2)25-15-18(20-10-7-13-27-20)26-11-5-6-12-26/h3-4,7-10,13,16,18H,5-6,11-12,14-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 388.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111501811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).