1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide

C23H33IN4O — CID 111995400

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(C(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O.HI/c1-3-24-23(25-17-19-8-7-11-22(28)16-19)26-21-12-14-27(15-13-21)18(2)20-9-5-4-6-10-20;/h4-11,16,18,21,28H,3,12-15,17H2,1-2H3,(H2,24,25,26);1H
InChIKeyAVHWFHRRKAELAC-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.29
Rot. Bonds6

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111995400) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111995400
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(C(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O.HI/c1-3-24-23(25-17-19-8-7-11-22(28)16-19)26-21-12-14-27(15-13-21)18(2)20-9-5-4-6-10-20;/h4-11,16,18,21,28H,3,12-15,17H2,1-2H3,(H2,24,25,26);1H
InChIKeyAVHWFHRRKAELAC-UHFFFAOYSA-N
XLogP4.29
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111998243
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111993120
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994159
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
CID 111991326
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994176

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111995400) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(O)c1)NC1CCN(C(C)c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is AVHWFHRRKAELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-3-24-23(25-17-19-8-7-11-22(28)16-19)26-21-12-14-27(15-13-21)18(2)20-9-5-4-6-10-20;/h4-11,16,18,21,28H,3,12-15,17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111995400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).