1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine

C21H32N6O2 — CID 111995311

IUPAC1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C21H32N6O2/c1-4-22-21(23-13-20(28)16-7-5-9-19(11-16)29-3)25-17-8-6-10-27(14-17)18-12-24-26(2)15-18/h5,7,9,11-12,15,17,20,28H,4,6,8,10,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyUJSMKYUNHVBGEQ-UHFFFAOYSA-N
MW400.53 g/mol
LogP1.69
Rot. Bonds7

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

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine (PubChem CID 111995311) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
PubChem CID111995311
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C21H32N6O2/c1-4-22-21(23-13-20(28)16-7-5-9-19(11-16)29-3)25-17-8-6-10-27(14-17)18-12-24-26(2)15-18/h5,7,9,11-12,15,17,20,28H,4,6,8,10,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyUJSMKYUNHVBGEQ-UHFFFAOYSA-N
XLogP1.69
TPSA86.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996632
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111994304
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111995448
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111992525
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111997428
1-(3-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 71992926
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111994340
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111548817
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994155

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine (CID 111995311) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCCN(c2cnn(C)c2)C1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The InChIKey is UJSMKYUNHVBGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-4-22-21(23-13-20(28)16-7-5-9-19(11-16)29-3)25-17-8-6-10-27(14-17)18-12-24-26(2)15-18/h5,7,9,11-12,15,17,20,28H,4,6,8,10,13-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine has a molecular weight of 400.53 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine is sourced from PubChem (CID 111995311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).