1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C24H42N4O — CID 109459156

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H42N4O/c1-5-25-24(26-17-22(12-14-29)15-19(2)3)27-23-11-13-28(20(4)16-23)18-21-9-7-6-8-10-21/h6-10,19-20,22-23,29H,5,11-18H2,1-4H3,(H2,25,26,27)
InChIKeyXPIUNRZCUMGRFK-UHFFFAOYSA-N
MW402.63 g/mol
LogP3.64
Rot. Bonds10

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 109459156) has the molecular formula C24H42N4O and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID109459156
Molecular FormulaC24H42N4O
Molecular Weight402.63 g/mol
Exact Mass402.34
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H42N4O/c1-5-25-24(26-17-22(12-14-29)15-19(2)3)27-23-11-13-28(20(4)16-23)18-21-9-7-6-8-10-21/h6-10,19-20,22-23,29H,5,11-18H2,1-4H3,(H2,25,26,27)
InChIKeyXPIUNRZCUMGRFK-UHFFFAOYSA-N
XLogP3.64
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 53.64
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-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457527
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109459431
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
CID 109458700
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
CID 109459190

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 109459156) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is XPIUNRZCUMGRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O/c1-5-25-24(26-17-22(12-14-29)15-19(2)3)27-23-11-13-28(20(4)16-23)18-21-9-7-6-8-10-21/h6-10,19-20,22-23,29H,5,11-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 402.63 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 109459156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).