1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C18H33F3N4 — CID 109469257

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCC1(CN/C(=N\C)NCCC2CCN(CC(F)(F)F)CC2)CCC1
InChIInChI=1S/C18H33F3N4/c1-3-17(8-4-9-17)13-24-16(22-2)23-10-5-15-6-11-25(12-7-15)14-18(19,20)21/h15H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeySVOBMKOBFAKXOM-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.40
Rot. Bonds7

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 109469257) has the molecular formula C18H33F3N4 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID109469257
Molecular FormulaC18H33F3N4
Molecular Weight362.48 g/mol
Exact Mass362.27
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCC1(CN/C(=N\C)NCCC2CCN(CC(F)(F)F)CC2)CCC1
InChIInChI=1S/C18H33F3N4/c1-3-17(8-4-9-17)13-24-16(22-2)23-10-5-15-6-11-25(12-7-15)14-18(19,20)21/h15H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeySVOBMKOBFAKXOM-UHFFFAOYSA-N
XLogP3.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.40
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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 109469257) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCC1(CN/C(=N\C)NCCC2CCN(CC(F)(F)F)CC2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is SVOBMKOBFAKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4/c1-3-17(8-4-9-17)13-24-16(22-2)23-10-5-15-6-11-25(12-7-15)14-18(19,20)21/h15H,3-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 362.48 g/mol, XLogP of 3.40, 7 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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 109469257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).