1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H33F2IN4O — CID 111386747

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(OCC(F)F)c1.I
InChIInChI=1S/C20H32F2N4O.HI/c1-16-7-11-26(12-8-16)10-4-9-24-20(23-2)25-14-17-5-3-6-18(13-17)27-15-19(21)22;/h3,5-6,13,16,19H,4,7-12,14-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyDARQQKIKADOMOF-UHFFFAOYSA-N
MW510.41 g/mol
LogP3.74
Rot. Bonds9

About 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111386747) has the molecular formula C20H33F2IN4O and a molecular weight of 510.41 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111386747
Molecular FormulaC20H33F2IN4O
Molecular Weight510.41 g/mol
Exact Mass510.17
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(OCC(F)F)c1.I
InChIInChI=1S/C20H32F2N4O.HI/c1-16-7-11-26(12-8-16)10-4-9-24-20(23-2)25-14-17-5-3-6-18(13-17)27-15-19(21)22;/h3,5-6,13,16,19H,4,7-12,14-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyDARQQKIKADOMOF-UHFFFAOYSA-N
XLogP3.74
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 53.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387681
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797418
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111797404
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387912
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111386747) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(OCC(F)F)c1.I.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DARQQKIKADOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O.HI/c1-16-7-11-26(12-8-16)10-4-9-24-20(23-2)25-14-17-5-3-6-18(13-17)27-15-19(21)22;/h3,5-6,13,16,19H,4,7-12,14-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 510.41 g/mol, XLogP of 3.74, 9 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-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111386747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).