1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide

C23H39IN4O — CID 109458777

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCC1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H38N4O.HI/c1-19-16-21(10-14-27(19)17-20-8-5-4-6-9-20)26-22(24-2)25-18-23(11-7-12-23)13-15-28-3;/h4-6,8-9,19,21H,7,10-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyNSBMPSGOWQJMQD-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.03
Rot. Bonds8

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109458777) has the molecular formula C23H39IN4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109458777
Molecular FormulaC23H39IN4O
Molecular Weight514.50 g/mol
Exact Mass514.22
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCC1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H38N4O.HI/c1-19-16-21(10-14-27(19)17-20-8-5-4-6-9-20)26-22(24-2)25-18-23(11-7-12-23)13-15-28-3;/h4-6,8-9,19,21H,7,10-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyNSBMPSGOWQJMQD-UHFFFAOYSA-N
XLogP4.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide with MolForge

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
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-methoxypropoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457215
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 109463673
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)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109457277
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109458271
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (CID 109458777) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1(CCOC)CCC1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NSBMPSGOWQJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O.HI/c1-19-16-21(10-14-27(19)17-20-8-5-4-6-9-20)26-22(24-2)25-18-23(11-7-12-23)13-15-28-3;/h4-6,8-9,19,21H,7,10-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 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-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109458777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).