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

C24H36IN5O — CID 111320195

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C24H35N5O.HI/c1-24(2,29-15-6-4-7-16-29)19-27-23(25-3)26-17-20-10-12-21(13-11-20)18-28-14-8-5-9-22(28)30;/h5,8-14H,4,6-7,15-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyAUQFAGGEMCQSOG-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.44
Rot. Bonds7

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

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111320195) 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-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111320195
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C24H35N5O.HI/c1-24(2,29-15-6-4-7-16-29)19-27-23(25-3)26-17-20-10-12-21(13-11-20)18-28-14-8-5-9-22(28)30;/h5,8-14H,4,6-7,15-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyAUQFAGGEMCQSOG-UHFFFAOYSA-N
XLogP3.44
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.44
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-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313603
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412699
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111795784
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111303852
N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111319999
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320619
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967480
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795786
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111320195) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AUQFAGGEMCQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-24(2,29-15-6-4-7-16-29)19-27-23(25-3)26-17-20-10-12-21(13-11-20)18-28-14-8-5-9-22(28)30;/h5,8-14H,4,6-7,15-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.44, 7 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-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111320195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).