1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C27H34IN5O — CID 110985405

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H33N5O.HI/c1-28-27(31-25-14-17-32(18-15-25)20-22-9-4-2-5-10-22)30-19-24-13-8-16-29-26(24)33-21-23-11-6-3-7-12-23;/h2-13,16,25H,14-15,17-21H2,1H3,(H2,28,30,31);1H
InChIKeyBZZGNEYODSUKKT-UHFFFAOYSA-N
MW571.51 g/mol
LogP4.61
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 110985405) has the molecular formula C27H34IN5O and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID110985405
Molecular FormulaC27H34IN5O
Molecular Weight571.51 g/mol
Exact Mass571.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H33N5O.HI/c1-28-27(31-25-14-17-32(18-15-25)20-22-9-4-2-5-10-22)30-19-24-13-8-16-29-26(24)33-21-23-11-6-3-7-12-23;/h2-13,16,25H,14-15,17-21H2,1H3,(H2,28,30,31);1H
InChIKeyBZZGNEYODSUKKT-UHFFFAOYSA-N
XLogP4.61
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 54.61
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-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 110986186
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985419
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-(1-benzylpiperidin-4-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110985417
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109438459
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989938
1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110986034
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 110985405) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccnc1OCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is BZZGNEYODSUKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O.HI/c1-28-27(31-25-14-17-32(18-15-25)20-22-9-4-2-5-10-22)30-19-24-13-8-16-29-26(24)33-21-23-11-6-3-7-12-23;/h2-13,16,25H,14-15,17-21H2,1H3,(H2,28,30,31);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 571.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110985405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).