1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C22H32IN5O — CID 109405844

IUPAC1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NC1CCCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-17-15-24-11-9-18(17)10-12-25-22(23-2)26-19-6-5-13-27(16-19)20-7-4-8-21(14-20)28-3;/h4,7-9,11,14-15,19H,5-6,10,12-13,16H2,1-3H3,(H2,23,25,26);1H
InChIKeyRZNIGDVQNZZLSV-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.39
Rot. Bonds6

About 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109405844) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109405844
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NC1CCCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-17-15-24-11-9-18(17)10-12-25-22(23-2)26-19-6-5-13-27(16-19)20-7-4-8-21(14-20)28-3;/h4,7-9,11,14-15,19H,5-6,10,12-13,16H2,1-3H3,(H2,23,25,26);1H
InChIKeyRZNIGDVQNZZLSV-UHFFFAOYSA-N
XLogP3.39
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.39
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-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405842
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406224
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
1-[1-(2-chlorophenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405754
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]-2-(3-methyl-4-pyridinyl)acetamide
CID 124618191
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405851
1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155209
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910835
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
CID 109405839

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109405844) is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccncc1C)NC1CCCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is RZNIGDVQNZZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-17-15-24-11-9-18(17)10-12-25-22(23-2)26-19-6-5-13-27(16-19)20-7-4-8-21(14-20)28-3;/h4,7-9,11,14-15,19H,5-6,10,12-13,16H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109405844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).