1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C22H45N5O2 — CID 111657862

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C22H45N5O2/c1-5-23-21(25-17-22(4,28)18-26-10-12-29-13-11-26)24-8-6-7-9-27-15-19(2)14-20(3)16-27/h19-20,28H,5-18H2,1-4H3,(H2,23,24,25)
InChIKeyNEQXEBBXWSAWGU-UHFFFAOYSA-N
MW411.64 g/mol
LogP1.38
Rot. Bonds10

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111657862) has the molecular formula C22H45N5O2 and a molecular weight of 411.64 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111657862
Molecular FormulaC22H45N5O2
Molecular Weight411.64 g/mol
Exact Mass411.36
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C22H45N5O2/c1-5-23-21(25-17-22(4,28)18-26-10-12-29-13-11-26)24-8-6-7-9-27-15-19(2)14-20(3)16-27/h19-20,28H,5-18H2,1-4H3,(H2,23,24,25)
InChIKeyNEQXEBBXWSAWGU-UHFFFAOYSA-N
XLogP1.38
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111658122
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021067
1-(3-ethoxypropyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658274
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111657779
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658184
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111657763
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111314856
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111658323
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine
CID 111657488
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111657862) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is NEQXEBBXWSAWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O2/c1-5-23-21(25-17-22(4,28)18-26-10-12-29-13-11-26)24-8-6-7-9-27-15-19(2)14-20(3)16-27/h19-20,28H,5-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 411.64 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111657862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).