1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine

C23H30F2N4O2 — CID 109388630

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1F)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H30F2N4O2/c1-26-23(27-9-6-16-4-5-17(24)12-22(16)25)28-18-7-10-29(11-8-18)19-13-20(30-2)15-21(14-19)31-3/h4-5,12-15,18H,6-11H2,1-3H3,(H2,26,27,28)
InChIKeyNPOJZSWUYYENAO-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.36
Rot. Bonds7

About 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine

1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine (PubChem CID 109388630) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
PubChem CID109388630
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1F)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H30F2N4O2/c1-26-23(27-9-6-16-4-5-17(24)12-22(16)25)28-18-7-10-29(11-8-18)19-13-20(30-2)15-21(14-19)31-3/h4-5,12-15,18H,6-11H2,1-3H3,(H2,26,27,28)
InChIKeyNPOJZSWUYYENAO-UHFFFAOYSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chloro-4-fluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
CID 109387333
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109388652
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 109387057
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 109388704
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 109387211
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109387324
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965692

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine (CID 109388630) is 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1F)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine?
The InChIKey is NPOJZSWUYYENAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-26-23(27-9-6-16-4-5-17(24)12-22(16)25)28-18-7-10-29(11-8-18)19-13-20(30-2)15-21(14-19)31-3/h4-5,12-15,18H,6-11H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine?
1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine has a molecular weight of 432.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine is sourced from PubChem (CID 109388630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).