1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

C21H29N5O — CID 111996797

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C21H29N5O/c1-3-22-21(23-15-17-7-5-8-19(27)14-17)25-18-10-12-26(13-11-18)20-9-4-6-16(2)24-20/h4-9,14,18,27H,3,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyRQUMHHUFYOYPIM-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.82
Rot. Bonds5

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (PubChem CID 111996797) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
PubChem CID111996797
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C21H29N5O/c1-3-22-21(23-15-17-7-5-8-19(27)14-17)25-18-10-12-26(13-11-18)20-9-4-6-16(2)24-20/h4-9,14,18,27H,3,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyRQUMHHUFYOYPIM-UHFFFAOYSA-N
XLogP2.82
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.82
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-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111997204
N-[2-[[ethylamino-[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111995395
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 111984399
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995152
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995400
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111998243
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 110986093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (CID 111996797) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is CCN/C(=N\Cc1cccc(O)c1)NC1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The InChIKey is RQUMHHUFYOYPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-22-21(23-15-17-7-5-8-19(27)14-17)25-18-10-12-26(13-11-18)20-9-4-6-16(2)24-20/h4-9,14,18,27H,3,10-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine has a molecular weight of 367.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111996797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).