1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine

C18H25F3N4O — CID 120662544

IUPAC1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
SMILESCOc1cccc(N/C(N)=N/C2CC(N3CCC(C(F)(F)F)CC3)C2)c1
InChIInChI=1S/C18H25F3N4O/c1-26-16-4-2-3-13(11-16)23-17(22)24-14-9-15(10-14)25-7-5-12(6-8-25)18(19,20)21/h2-4,11-12,14-15H,5-10H2,1H3,(H3,22,23,24)
InChIKeyCQWPPOQVOTXDNX-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.23
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine

1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine (PubChem CID 120662544) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
PubChem CID120662544
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
SMILESCOc1cccc(N/C(N)=N/C2CC(N3CCC(C(F)(F)F)CC3)C2)c1
InChIInChI=1S/C18H25F3N4O/c1-26-16-4-2-3-13(11-16)23-17(22)24-14-9-15(10-14)25-7-5-12(6-8-25)18(19,20)21/h2-4,11-12,14-15H,5-10H2,1H3,(H3,22,23,24)
InChIKeyCQWPPOQVOTXDNX-UHFFFAOYSA-N
XLogP3.23
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethylphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
CID 120662526
2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 120663019
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120663010
2-[3-(3-bromo-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine
CID 120666120
1-(3-ethylphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120662966
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120679887
2-[4-(3-fluoro-2-methyl-4-pyridinyl)cyclohexyl]-1-(3-methoxyphenyl)guanidine
CID 139338280
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973515
3-methoxy-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758791
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-3-methoxyaniline
CID 65377332
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
CID 111815698

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine (CID 120662544) is 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine is COc1cccc(N/C(N)=N/C2CC(N3CCC(C(F)(F)F)CC3)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
The InChIKey is CQWPPOQVOTXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O/c1-26-16-4-2-3-13(11-16)23-17(22)24-14-9-15(10-14)25-7-5-12(6-8-25)18(19,20)21/h2-4,11-12,14-15H,5-10H2,1H3,(H3,22,23,24).
What are the key properties of 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine?
1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine has a molecular weight of 370.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine is sourced from PubChem (CID 120662544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).