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

C22H33F3N4 — CID 111711583

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H33F3N4/c1-3-26-21(28-14-17-10-12-29(15-17)20-7-8-20)27-11-9-16(2)18-5-4-6-19(13-18)22(23,24)25/h4-6,13,16-17,20H,3,7-12,14-15H2,1-2H3,(H2,26,27,28)
InChIKeyVBQCNMWRUPFCPX-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.24
Rot. Bonds8

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

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111711583) has the molecular formula C22H33F3N4 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111711583
Molecular FormulaC22H33F3N4
Molecular Weight410.53 g/mol
Exact Mass410.27
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H33F3N4/c1-3-26-21(28-14-17-10-12-29(15-17)20-7-8-20)27-11-9-16(2)18-5-4-6-19(13-18)22(23,24)25/h4-6,13,16-17,20H,3,7-12,14-15H2,1-2H3,(H2,26,27,28)
InChIKeyVBQCNMWRUPFCPX-UHFFFAOYSA-N
XLogP4.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.24
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-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711797
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111324123
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164
3-[2-[[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631684
1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111544599
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711621
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711631
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111372049
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350076

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111711583) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCN/C(=N\CC1CCN(C2CC2)C1)NCCC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is VBQCNMWRUPFCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4/c1-3-26-21(28-14-17-10-12-29(15-17)20-7-8-20)27-11-9-16(2)18-5-4-6-19(13-18)22(23,24)25/h4-6,13,16-17,20H,3,7-12,14-15H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 410.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111711583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).