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

C16H23IN6O — CID 111136686

IUPAC1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)nc1)NCC1CCCO1.I
InChIInChI=1S/C16H22N6O.HI/c1-17-16(21-11-14-3-2-8-23-14)20-10-13-4-5-15(19-9-13)22-7-6-18-12-22;/h4-7,9,12,14H,2-3,8,10-11H2,1H3,(H2,17,20,21);1H
InChIKeyHOWKJGRVAPJPEK-UHFFFAOYSA-N
MW442.31 g/mol
LogP1.73
Rot. Bonds5

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

1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111136686) has the molecular formula C16H23IN6O and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111136686
Molecular FormulaC16H23IN6O
Molecular Weight442.31 g/mol
Exact Mass442.10
IUPAC Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)nc1)NCC1CCCO1.I
InChIInChI=1S/C16H22N6O.HI/c1-17-16(21-11-14-3-2-8-23-14)20-10-13-4-5-15(19-9-13)22-7-6-18-12-22;/h4-7,9,12,14H,2-3,8,10-11H2,1H3,(H2,17,20,21);1H
InChIKeyHOWKJGRVAPJPEK-UHFFFAOYSA-N
XLogP1.73
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 51.73
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-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139556
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111139023
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138576
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576082
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607985
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
1-[3-(cyclopropylmethoxy)propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111392181
1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111173985

Frequently Asked Questions

What is the IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111136686) is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2)nc1)NCC1CCCO1.I.
What is the InChIKey of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HOWKJGRVAPJPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.HI/c1-17-16(21-11-14-3-2-8-23-14)20-10-13-4-5-15(19-9-13)22-7-6-18-12-22;/h4-7,9,12,14H,2-3,8,10-11H2,1H3,(H2,17,20,21);1H.
What are the key properties of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 442.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111136686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).