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

C22H29FN4O — CID 111992395

IUPAC1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O/c1-2-24-22(25-15-18-4-3-5-21(28)14-18)26-20-10-12-27(13-11-20)16-17-6-8-19(23)9-7-17/h3-9,14,20,28H,2,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyIGFOCDYUOGEXKQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.25
Rot. Bonds6

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

1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine (PubChem CID 111992395) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
PubChem CID111992395
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O/c1-2-24-22(25-15-18-4-3-5-21(28)14-18)26-20-10-12-27(13-11-20)16-17-6-8-19(23)9-7-17/h3-9,14,20,28H,2,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyIGFOCDYUOGEXKQ-UHFFFAOYSA-N
XLogP3.25
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.25
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
2-[3-[[[ethylamino-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991952
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110985956
1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111548868
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-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111993120
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992403
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine (CID 111992395) is 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(O)c1)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine?
The InChIKey is IGFOCDYUOGEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-2-24-22(25-15-18-4-3-5-21(28)14-18)26-20-10-12-27(13-11-20)16-17-6-8-19(23)9-7-17/h3-9,14,20,28H,2,10-13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine?
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111992395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).