2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine

C20H29F3N4 — CID 120662560

IUPAC2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NC1CC(N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C20H29F3N4/c1-26(2)19(24-14-15-6-4-3-5-7-15)25-17-12-18(13-17)27-10-8-16(9-11-27)20(21,22)23/h3-7,16-18H,8-14H2,1-2H3,(H,24,25)
InChIKeyMHNFZOHIUCIBQJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.50
Rot. Bonds4

About 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine

2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine (PubChem CID 120662560) has the molecular formula C20H29F3N4 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
PubChem CID120662560
Molecular FormulaC20H29F3N4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC Name2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NC1CC(N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C20H29F3N4/c1-26(2)19(24-14-15-6-4-3-5-7-15)25-17-12-18(13-17)27-10-8-16(9-11-27)20(21,22)23/h3-7,16-18H,8-14H2,1-2H3,(H,24,25)
InChIKeyMHNFZOHIUCIBQJ-UHFFFAOYSA-N
XLogP3.50
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine (CID 120662560) is 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine is CN(C)/C(=N\Cc1ccccc1)NC1CC(N2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
The InChIKey is MHNFZOHIUCIBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4/c1-26(2)19(24-14-15-6-4-3-5-7-15)25-17-12-18(13-17)27-10-8-16(9-11-27)20(21,22)23/h3-7,16-18H,8-14H2,1-2H3,(H,24,25).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine has a molecular weight of 382.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine is sourced from PubChem (CID 120662560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).