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

C15H28IN5O — CID 111772275

IUPAC2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccnc1C)NCC1CCCO1.I
InChIInChI=1S/C15H27N5O.HI/c1-13-17-8-10-20(13)9-4-3-7-18-15(16-2)19-12-14-6-5-11-21-14;/h8,10,14H,3-7,9,11-12H2,1-2H3,(H2,16,18,19);1H
InChIKeyWDRBKBNGJRASLZ-UHFFFAOYSA-N
MW421.33 g/mol
LogP1.93
Rot. Bonds7

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

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111772275) has the molecular formula C15H28IN5O and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111772275
Molecular FormulaC15H28IN5O
Molecular Weight421.33 g/mol
Exact Mass421.13
IUPAC Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccnc1C)NCC1CCCO1.I
InChIInChI=1S/C15H27N5O.HI/c1-13-17-8-10-20(13)9-4-3-7-18-15(16-2)19-12-14-6-5-11-21-14;/h8,10,14H,3-7,9,11-12H2,1-2H3,(H2,16,18,19);1H
InChIKeyWDRBKBNGJRASLZ-UHFFFAOYSA-N
XLogP1.93
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methylimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 119130029
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774841
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138008
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138396
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774055
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139523
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111772275) is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCCn1ccnc1C)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WDRBKBNGJRASLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.HI/c1-13-17-8-10-20(13)9-4-3-7-18-15(16-2)19-12-14-6-5-11-21-14;/h8,10,14H,3-7,9,11-12H2,1-2H3,(H2,16,18,19);1H.
What are the key properties of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 421.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111772275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).