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

C17H25IN6O — CID 111139556

IUPAC1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCC1CCCO1.I
InChIInChI=1S/C17H24N6O.HI/c1-2-19-17(22-12-15-4-3-9-24-15)21-11-14-5-6-16(20-10-14)23-8-7-18-13-23;/h5-8,10,13,15H,2-4,9,11-12H2,1H3,(H2,19,21,22);1H
InChIKeyCTWQIXJAGOIPCO-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.12
Rot. Bonds6

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

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139556) has the molecular formula C17H25IN6O and a molecular weight of 456.33 g/mol. Its IUPAC name is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139556
Molecular FormulaC17H25IN6O
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC Name1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCC1CCCO1.I
InChIInChI=1S/C17H24N6O.HI/c1-2-19-17(22-12-15-4-3-9-24-15)21-11-14-5-6-16(20-10-14)23-8-7-18-13-23;/h5-8,10,13,15H,2-4,9,11-12H2,1H3,(H2,19,21,22);1H
InChIKeyCTWQIXJAGOIPCO-UHFFFAOYSA-N
XLogP2.12
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136686
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137082
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957264
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139281
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442692
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138855
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200609
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
CID 111655454
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111234721

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139556) is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CTWQIXJAGOIPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.HI/c1-2-19-17(22-12-15-4-3-9-24-15)21-11-14-5-6-16(20-10-14)23-8-7-18-13-23;/h5-8,10,13,15H,2-4,9,11-12H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).