1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

C20H32F2N4O — CID 111865036

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H32F2N4O/c1-16-8-7-13-26(15-16)12-6-5-11-24-20(23-2)25-14-17-9-3-4-10-18(17)27-19(21)22/h3-4,9-10,16,19H,5-8,11-15H2,1-2H3,(H2,23,24,25)
InChIKeyRPTFEHISBMLZQA-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.47
Rot. Bonds9

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111865036) has the molecular formula C20H32F2N4O and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111865036
Molecular FormulaC20H32F2N4O
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H32F2N4O/c1-16-8-7-13-26(15-16)12-6-5-11-24-20(23-2)25-14-17-9-3-4-10-18(17)27-19(21)22/h3-4,9-10,16,19H,5-8,11-15H2,1-2H3,(H2,23,24,25)
InChIKeyRPTFEHISBMLZQA-UHFFFAOYSA-N
XLogP3.47
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556895
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111901846
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111878536
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865043
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (CID 111865036) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCCC(C)C1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is RPTFEHISBMLZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O/c1-16-8-7-13-26(15-16)12-6-5-11-24-20(23-2)25-14-17-9-3-4-10-18(17)27-19(21)22/h3-4,9-10,16,19H,5-8,11-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 382.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111865036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).