1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H25F3N4O2 — CID 111600174

IUPAC1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCOCCN1CCCC1CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H25F3N4O2/c1-25-10-9-24-8-2-3-14(24)12-23-16(21)22-11-13-4-6-15(7-5-13)26-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H3,21,22,23)
InChIKeyIPTHVAWGAQPQMZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.10
Rot. Bonds8

About 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111600174) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111600174
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCOCCN1CCCC1CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H25F3N4O2/c1-25-10-9-24-8-2-3-14(24)12-23-16(21)22-11-13-4-6-15(7-5-13)26-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H3,21,22,23)
InChIKeyIPTHVAWGAQPQMZ-UHFFFAOYSA-N
XLogP2.10
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.10
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
methyl N-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111066315
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111600174) is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is COCCN1CCCC1CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is IPTHVAWGAQPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-25-10-9-24-8-2-3-14(24)12-23-16(21)22-11-13-4-6-15(7-5-13)26-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H3,21,22,23).
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 374.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111600174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).