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

C17H28IN5O — CID 111138000

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC1CCCO1.I
InChIInChI=1S/C17H27N5O.HI/c1-18-17(21-13-15-5-4-10-23-15)20-12-14-6-7-19-16(11-14)22-8-2-3-9-22;/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,18,20,21);1H
InChIKeyVWVMRLMYAWPZLW-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.14
Rot. Bonds5

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111138000) has the molecular formula C17H28IN5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111138000
Molecular FormulaC17H28IN5O
Molecular Weight445.35 g/mol
Exact Mass445.13
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC1CCCO1.I
InChIInChI=1S/C17H27N5O.HI/c1-18-17(21-13-15-5-4-10-23-15)20-12-14-6-7-19-16(11-14)22-8-2-3-9-22;/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,18,20,21);1H
InChIKeyVWVMRLMYAWPZLW-UHFFFAOYSA-N
XLogP2.14
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.14
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-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138576
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760992
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111764757
1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94026803
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111899290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111138000) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCCC2)c1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is VWVMRLMYAWPZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.HI/c1-18-17(21-13-15-5-4-10-23-15)20-12-14-6-7-19-16(11-14)22-8-2-3-9-22;/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111138000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).