2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H32IN5O — CID 111138576

IUPAC2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCC(C)CC2)nc1)NCC1CCCO1.I
InChIInChI=1S/C19H31N5O.HI/c1-15-7-9-24(10-8-15)18-6-5-16(12-21-18)13-22-19(20-2)23-14-17-4-3-11-25-17;/h5-6,12,15,17H,3-4,7-11,13-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyQMLCQURRFYOJMS-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138576) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138576
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCC(C)CC2)nc1)NCC1CCCO1.I
InChIInChI=1S/C19H31N5O.HI/c1-15-7-9-24(10-8-15)18-6-5-16(12-21-18)13-22-19(20-2)23-14-17-4-3-11-25-17;/h5-6,12,15,17H,3-4,7-11,13-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyQMLCQURRFYOJMS-UHFFFAOYSA-N
XLogP2.78
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.78
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-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111139023
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136686
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111320183
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111131703
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394278
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109429158
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875054
2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111138000
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111623017
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000294
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111846631
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138576) is 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCC(C)CC2)nc1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QMLCQURRFYOJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-15-7-9-24(10-8-15)18-6-5-16(12-21-18)13-22-19(20-2)23-14-17-4-3-11-25-17;/h5-6,12,15,17H,3-4,7-11,13-14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).