1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C18H28F2N4O — CID 111415293

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCc1cccc(OCC(F)F)c1
InChIInChI=1S/C18H28F2N4O/c1-21-18(22-8-11-24-9-3-2-4-10-24)23-13-15-6-5-7-16(12-15)25-14-17(19)20/h5-7,12,17H,2-4,8-11,13-14H2,1H3,(H2,21,22,23)
InChIKeyIZZGNOPWKROPQL-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.48
Rot. Bonds8

About 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415293) has the molecular formula C18H28F2N4O and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415293
Molecular FormulaC18H28F2N4O
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCc1cccc(OCC(F)F)c1
InChIInChI=1S/C18H28F2N4O/c1-21-18(22-8-11-24-9-3-2-4-10-24)23-13-15-6-5-7-16(12-15)25-14-17(19)20/h5-7,12,17H,2-4,8-11,13-14H2,1H3,(H2,21,22,23)
InChIKeyIZZGNOPWKROPQL-UHFFFAOYSA-N
XLogP2.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.48
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-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416421
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386747
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111082188
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093344
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005
2-methyl-1-(naphthalen-2-ylmethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415029
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243902
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004
1-butan-2-yl-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110945336

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111415293) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(\NCCN1CCCCC1)NCc1cccc(OCC(F)F)c1.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is IZZGNOPWKROPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O/c1-21-18(22-8-11-24-9-3-2-4-10-24)23-13-15-6-5-7-16(12-15)25-14-17(19)20/h5-7,12,17H,2-4,8-11,13-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 354.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).