2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C24H36IN5O — CID 111321201

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C24H35N5O.HI/c1-24(2,29-15-7-4-8-16-29)19-28-23(25-3)27-17-20-10-12-22(13-11-20)30-18-21-9-5-6-14-26-21;/h5-6,9-14H,4,7-8,15-19H2,1-3H3,(H2,25,27,28);1H
InChIKeyLKXNHZQKEQKJCI-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.21
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111321201) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111321201
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C24H35N5O.HI/c1-24(2,29-15-7-4-8-16-29)19-28-23(25-3)27-17-20-10-12-22(13-11-20)30-18-21-9-5-6-14-26-21;/h5-6,9-14H,4,7-8,15-19H2,1-3H3,(H2,25,27,28);1H
InChIKeyLKXNHZQKEQKJCI-UHFFFAOYSA-N
XLogP4.21
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.21
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

2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111137530
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111137531
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592448
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321349
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320211
1-(3-methoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110973099
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320189

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111321201) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LKXNHZQKEQKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-24(2,29-15-7-4-8-16-29)19-28-23(25-3)27-17-20-10-12-22(13-11-20)30-18-21-9-5-6-14-26-21;/h5-6,9-14H,4,7-8,15-19H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111321201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).