2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C21H37IN4O — CID 111246706

IUPAC2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C21H36N4O.HI/c1-18(2)26-15-7-12-23-21(22-3)24-16-19-8-10-20(11-9-19)17-25-13-5-4-6-14-25;/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyGMODWCDKDYSAEZ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.77
Rot. Bonds9

About 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111246706) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111246706
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C21H36N4O.HI/c1-18(2)26-15-7-12-23-21(22-3)24-16-19-8-10-20(11-9-19)17-25-13-5-4-6-14-25;/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyGMODWCDKDYSAEZ-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394046
propan-2-yl 3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111410966
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111183011
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629404
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-(3-methylsulfanylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111246706) is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)C)NCc1ccc(CN2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is GMODWCDKDYSAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-18(2)26-15-7-12-23-21(22-3)24-16-19-8-10-20(11-9-19)17-25-13-5-4-6-14-25;/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111246706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).