1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

C24H32F2N4O2 — CID 111991761

IUPAC1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H32F2N4O2/c1-3-27-24(28-15-23(31)18-5-7-20(32-2)8-6-18)29-19-10-12-30(13-11-19)16-17-4-9-21(25)22(26)14-17/h4-9,14,19,23,31H,3,10-13,15-16H2,1-2H3,(H2,27,28,29)
InChIKeyTTZSLBORCCICLF-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.23
Rot. Bonds8

About 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111991761) has the molecular formula C24H32F2N4O2 and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111991761
Molecular FormulaC24H32F2N4O2
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H32F2N4O2/c1-3-27-24(28-15-23(31)18-5-7-20(32-2)8-6-18)29-19-10-12-30(13-11-19)16-17-4-9-21(25)22(26)14-17/h4-9,14,19,23,31H,3,10-13,15-16H2,1-2H3,(H2,27,28,29)
InChIKeyTTZSLBORCCICLF-UHFFFAOYSA-N
XLogP3.23
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
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-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
1-(1-benzylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111548873
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111548817
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110986692
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111991122
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (CID 111991761) is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is TTZSLBORCCICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O2/c1-3-27-24(28-15-23(31)18-5-7-20(32-2)8-6-18)29-19-10-12-30(13-11-19)16-17-4-9-21(25)22(26)14-17/h4-9,14,19,23,31H,3,10-13,15-16H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 446.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111991761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).