1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C19H29F3N4 — CID 111267321

IUPAC1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/Cc2cccc(C(F)(F)F)c2)NCC)C1
InChIInChI=1S/C19H29F3N4/c1-3-9-26-10-8-16(14-26)13-25-18(23-4-2)24-12-15-6-5-7-17(11-15)19(20,21)22/h5-7,11,16H,3-4,8-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyDKLHNVBFOJIELZ-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.49
Rot. Bonds7

About 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267321) has the molecular formula C19H29F3N4 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267321
Molecular FormulaC19H29F3N4
Molecular Weight370.46 g/mol
Exact Mass370.23
IUPAC Name1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/Cc2cccc(C(F)(F)F)c2)NCC)C1
InChIInChI=1S/C19H29F3N4/c1-3-9-26-10-8-16(14-26)13-25-18(23-4-2)24-12-15-6-5-7-17(11-15)19(20,21)22/h5-7,11,16H,3-4,8-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyDKLHNVBFOJIELZ-UHFFFAOYSA-N
XLogP3.49
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783663
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111900952
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111625037
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111200757
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393677
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872071
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267321) is 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCCN1CCC(CN/C(=N/Cc2cccc(C(F)(F)F)c2)NCC)C1.
What is the InChIKey of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is DKLHNVBFOJIELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4/c1-3-9-26-10-8-16(14-26)13-25-18(23-4-2)24-12-15-6-5-7-17(11-15)19(20,21)22/h5-7,11,16H,3-4,8-10,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 370.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).