1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C16H29F3N4 — CID 109469039

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCC2CCN(CC(F)(F)F)C2)CCC1
InChIInChI=1S/C16H29F3N4/c1-3-15(6-4-7-15)11-22-14(20-2)21-9-13-5-8-23(10-13)12-16(17,18)19/h13H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyRISHRAIXZKNQRE-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.62
Rot. Bonds6

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 109469039) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID109469039
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCC2CCN(CC(F)(F)F)C2)CCC1
InChIInChI=1S/C16H29F3N4/c1-3-15(6-4-7-15)11-22-14(20-2)21-9-13-5-8-23(10-13)12-16(17,18)19/h13H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyRISHRAIXZKNQRE-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 109469039) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCC1(CN/C(=N\C)NCC2CCN(CC(F)(F)F)C2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is RISHRAIXZKNQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-3-15(6-4-7-15)11-22-14(20-2)21-9-13-5-8-23(10-13)12-16(17,18)19/h13H,3-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 334.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109469039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).