1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine

C22H36N4O — CID 111994159

IUPAC1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C22H36N4O/c1-3-23-21(24-17-22(27)13-7-8-14-22)25-20-11-15-26(16-12-20)18(2)19-9-5-4-6-10-19/h4-6,9-10,18,20,27H,3,7-8,11-17H2,1-2H3,(H2,23,24,25)
InChIKeyAETAHYYVINTWEZ-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.07
Rot. Bonds6

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

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine (PubChem CID 111994159) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
PubChem CID111994159
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C22H36N4O/c1-3-23-21(24-17-22(27)13-7-8-14-22)25-20-11-15-26(16-12-20)18(2)19-9-5-4-6-10-19/h4-6,9-10,18,20,27H,3,7-8,11-17H2,1-2H3,(H2,23,24,25)
InChIKeyAETAHYYVINTWEZ-UHFFFAOYSA-N
XLogP3.07
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.07
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-[(1-hydroxycyclopentyl)methyl]guanidine
CID 110986002
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994009
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995400
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994176
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111994831
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111990084
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316979
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111995028

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine (CID 111994159) is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine is CCN/C(=N\CC1(O)CCCC1)NC1CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine?
The InChIKey is AETAHYYVINTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-3-23-21(24-17-22(27)13-7-8-14-22)25-20-11-15-26(16-12-20)18(2)19-9-5-4-6-10-19/h4-6,9-10,18,20,27H,3,7-8,11-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine?
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine has a molecular weight of 372.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111994159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).