1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide

C23H42IN5O — CID 109457563

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN(C)C)CN/C(=N\C)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H41N5O.HI/c1-6-29-22(13-14-27(4)5)17-25-23(24-3)26-21-12-15-28(19(2)16-21)18-20-10-8-7-9-11-20;/h7-11,19,21-22H,6,12-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyVXJZZTZLIWVGBW-UHFFFAOYSA-N
MW531.53 g/mol
LogP3.18
Rot. Bonds10

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide (PubChem CID 109457563) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide
PubChem CID109457563
Molecular FormulaC23H42IN5O
Molecular Weight531.53 g/mol
Exact Mass531.24
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN(C)C)CN/C(=N\C)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H41N5O.HI/c1-6-29-22(13-14-27(4)5)17-25-23(24-3)26-21-12-15-28(19(2)16-21)18-20-10-8-7-9-11-20;/h7-11,19,21-22H,6,12-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyVXJZZTZLIWVGBW-UHFFFAOYSA-N
XLogP3.18
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 109459094
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109459147
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109457925
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)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109458063
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109458785

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide (CID 109457563) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide is CCOC(CCN(C)C)CN/C(=N\C)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide?
The InChIKey is VXJZZTZLIWVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-6-29-22(13-14-27(4)5)17-25-23(24-3)26-21-12-15-28(19(2)16-21)18-20-10-8-7-9-11-20;/h7-11,19,21-22H,6,12-18H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 3.18, 10 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)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109457563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).