1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine

C23H38N4O — CID 111990459

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C23H38N4O/c1-3-24-22(25-18-23(28)12-5-4-6-13-23)26-21-10-14-27(15-11-21)17-20-9-7-8-19(2)16-20/h7-9,16,21,28H,3-6,10-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyWCJZFUUISHIPSS-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.21
Rot. Bonds6

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine (PubChem CID 111990459) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
PubChem CID111990459
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C23H38N4O/c1-3-24-22(25-18-23(28)12-5-4-6-13-23)26-21-10-14-27(15-11-21)17-20-9-7-8-19(2)16-20/h7-9,16,21,28H,3-6,10-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyWCJZFUUISHIPSS-UHFFFAOYSA-N
XLogP3.21
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.21
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-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111990416
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111990084
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
CID 111990432
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992403
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992407
1-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571054
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995405
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994159
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111779486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine (CID 111990459) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine is CCN/C(=N\CC1(O)CCCCC1)NC1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine?
The InChIKey is WCJZFUUISHIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-3-24-22(25-18-23(28)12-5-4-6-13-23)26-21-10-14-27(15-11-21)17-20-9-7-8-19(2)16-20/h7-9,16,21,28H,3-6,10-15,17-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.21, 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-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine is sourced from PubChem (CID 111990459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).