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

C24H40N4O2 — CID 109457920

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H40N4O2/c1-20-17-23(9-13-28(20)18-21-7-4-3-5-8-21)27-24(25-2)26-12-6-14-30-19-22-10-15-29-16-11-22/h3-5,7-8,20,22-23H,6,9-19H2,1-2H3,(H2,25,26,27)
InChIKeyPXCJWSAIFYDSLU-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.04
Rot. Bonds9

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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 109457920) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID109457920
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H40N4O2/c1-20-17-23(9-13-28(20)18-21-7-4-3-5-8-21)27-24(25-2)26-12-6-14-30-19-22-10-15-29-16-11-22/h3-5,7-8,20,22-23H,6,9-19H2,1-2H3,(H2,25,26,27)
InChIKeyPXCJWSAIFYDSLU-UHFFFAOYSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.04
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-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109457592
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-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
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-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109459067
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
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 109457920) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is PXCJWSAIFYDSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-20-17-23(9-13-28(20)18-21-7-4-3-5-8-21)27-24(25-2)26-12-6-14-30-19-22-10-15-29-16-11-22/h3-5,7-8,20,22-23H,6,9-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 416.61 g/mol, XLogP of 3.04, 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-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 109457920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).