1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

C24H33FN4O2 — CID 109388113

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C24H33FN4O2/c1-5-26-24(27-16-18-7-6-17(2)23(25)12-18)28-19-8-10-29(11-9-19)20-13-21(30-3)15-22(14-20)31-4/h6-7,12-15,19H,5,8-11,16H2,1-4H3,(H2,26,27,28)
InChIKeyGDPSEIUIIBBMFY-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.88
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (PubChem CID 109388113) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
PubChem CID109388113
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C24H33FN4O2/c1-5-26-24(27-16-18-7-6-17(2)23(25)12-18)28-19-8-10-29(11-9-19)20-13-21(30-3)15-22(14-20)31-4/h6-7,12-15,19H,5,8-11,16H2,1-4H3,(H2,26,27,28)
InChIKeyGDPSEIUIIBBMFY-UHFFFAOYSA-N
XLogP3.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.88
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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 109388112
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765
2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387590
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (CID 109388113) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The InChIKey is GDPSEIUIIBBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-5-26-24(27-16-18-7-6-17(2)23(25)12-18)28-19-8-10-29(11-9-19)20-13-21(30-3)15-22(14-20)31-4/h6-7,12-15,19H,5,8-11,16H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine has a molecular weight of 428.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 109388113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).