2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C21H25F3N4O2 — CID 111028998

IUPAC2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccccc1C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C21H25F3N4O2/c1-29-19-7-3-2-6-17(19)18(28-12-4-5-13-28)14-26-20(25)27-15-8-10-16(11-9-15)30-21(22,23)24/h2-3,6-11,18H,4-5,12-14H2,1H3,(H3,25,26,27)
InChIKeySAKCQQOPACFKSX-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111028998) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111028998
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccccc1C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C21H25F3N4O2/c1-29-19-7-3-2-6-17(19)18(28-12-4-5-13-28)14-26-20(25)27-15-8-10-16(11-9-15)30-21(22,23)24/h2-3,6-11,18H,4-5,12-14H2,1H3,(H3,25,26,27)
InChIKeySAKCQQOPACFKSX-UHFFFAOYSA-N
XLogP4.16
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.16
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-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111030435
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029037
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086037
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111056062
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111058141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111028998) is 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is COc1ccccc1C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is SAKCQQOPACFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-29-19-7-3-2-6-17(19)18(28-12-4-5-13-28)14-26-20(25)27-15-8-10-16(11-9-15)30-21(22,23)24/h2-3,6-11,18H,4-5,12-14H2,1H3,(H3,25,26,27).
What are the key properties of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 422.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111028998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).