2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine

C23H33N5O2 — CID 111994371

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NC1CCN(c2ccc(C)cn2)CC1
InChIInChI=1S/C23H33N5O2/c1-4-24-23(26-16-18-7-8-20(29)21(14-18)30-5-2)27-19-10-12-28(13-11-19)22-9-6-17(3)15-25-22/h6-9,14-15,19,29H,4-5,10-13,16H2,1-3H3,(H2,24,26,27)
InChIKeyRJIOAPHORMBYGL-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.22
Rot. Bonds7

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine (PubChem CID 111994371) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine
PubChem CID111994371
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NC1CCN(c2ccc(C)cn2)CC1
InChIInChI=1S/C23H33N5O2/c1-4-24-23(26-16-18-7-8-20(29)21(14-18)30-5-2)27-19-10-12-28(13-11-19)22-9-6-17(3)15-25-22/h6-9,14-15,19,29H,4-5,10-13,16H2,1-3H3,(H2,24,26,27)
InChIKeyRJIOAPHORMBYGL-UHFFFAOYSA-N
XLogP3.22
TPSA82.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992403
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111993697
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111993696
1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111978208
1-cyclopentyl-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110989623
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 111991807
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111993285
N-[2-[[ethylamino-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111994679
N-[2-[[ethylamino-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111994685
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019773
N-[2-[[ethylamino-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111993158
1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111256613

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine (CID 111994371) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NC1CCN(c2ccc(C)cn2)CC1.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The InChIKey is RJIOAPHORMBYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-24-23(26-16-18-7-8-20(29)21(14-18)30-5-2)27-19-10-12-28(13-11-19)22-9-6-17(3)15-25-22/h6-9,14-15,19,29H,4-5,10-13,16H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111994371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).