2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C17H27N5O — CID 111139023

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2)nc1)NCC1CCCO1
InChIInChI=1S/C17H27N5O/c1-18-17(21-13-15-5-4-10-23-15)20-12-14-6-7-16(19-11-14)22-8-2-3-9-22/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,18,20,21)
InChIKeyOJXLREOHAOYSEY-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.53
Rot. Bonds5

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111139023) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111139023
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2)nc1)NCC1CCCO1
InChIInChI=1S/C17H27N5O/c1-18-17(21-13-15-5-4-10-23-15)20-12-14-6-7-16(19-11-14)22-8-2-3-9-22/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,18,20,21)
InChIKeyOJXLREOHAOYSEY-UHFFFAOYSA-N
XLogP1.53
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.53
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'}

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Related Compounds

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138576
2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111138000
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136686
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111623017
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
2-[(2S)-oxolan-2-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 94025809
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834955
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111595234
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111139023) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2)nc1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is OJXLREOHAOYSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-18-17(21-13-15-5-4-10-23-15)20-12-14-6-7-16(19-11-14)22-8-2-3-9-22/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,18,20,21).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 317.44 g/mol, XLogP of 1.53, 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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).