1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C23H38N4O2 — CID 109457592

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H38N4O2/c1-19-15-22(9-12-27(19)16-20-7-4-3-5-8-20)26-23(24-2)25-11-6-13-28-17-21-10-14-29-18-21/h3-5,7-8,19,21-22H,6,9-18H2,1-2H3,(H2,24,25,26)
InChIKeySRGJLMAZAIFLAH-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.65
Rot. Bonds9

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 109457592) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID109457592
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H38N4O2/c1-19-15-22(9-12-27(19)16-20-7-4-3-5-8-20)26-23(24-2)25-11-6-13-28-17-21-10-14-29-18-21/h3-5,7-8,19,21-22H,6,9-18H2,1-2H3,(H2,24,25,26)
InChIKeySRGJLMAZAIFLAH-UHFFFAOYSA-N
XLogP2.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 109457920
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109462826
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 109458639
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 109457592) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is SRGJLMAZAIFLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-19-15-22(9-12-27(19)16-20-7-4-3-5-8-20)26-23(24-2)25-11-6-13-28-17-21-10-14-29-18-21/h3-5,7-8,19,21-22H,6,9-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 109457592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).