2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C21H38IN5O — CID 111321295

IUPAC2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C21H37N5O.HI/c1-18-11-10-12-19(27)26(18)16-9-6-13-23-20(22-4)24-17-21(2,3)25-14-7-5-8-15-25;/h10-12H,5-9,13-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyLOYZQNYSVWLRSL-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.98
Rot. Bonds8

About 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111321295) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111321295
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C21H37N5O.HI/c1-18-11-10-12-19(27)26(18)16-9-6-13-23-20(22-4)24-17-21(2,3)25-14-7-5-8-15-25;/h10-12H,5-9,13-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyLOYZQNYSVWLRSL-UHFFFAOYSA-N
XLogP2.98
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966123
1-(cyclopropylmethyl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111870068
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111174557
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111390870
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109469736
2-methyl-1-(2-methylcyclopropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111963391
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111266631
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614766
3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775018
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018753

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111321295) is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCCn1c(C)cccc1=O)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is LOYZQNYSVWLRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-18-11-10-12-19(27)26(18)16-9-6-13-23-20(22-4)24-17-21(2,3)25-14-7-5-8-15-25;/h10-12H,5-9,13-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111321295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).