2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C19H31IN6O — CID 111971367

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccc(-n2ccnc2C)nc1.I
InChIInChI=1S/C19H30N6O.HI/c1-15(2)7-11-26-12-9-22-19(20-4)24-14-17-5-6-18(23-13-17)25-10-8-21-16(25)3;/h5-6,8,10,13,15H,7,9,11-12,14H2,1-4H3,(H2,20,22,24);1H
InChIKeyXQWDIBLVWFROND-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.92
Rot. Bonds9

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111971367) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111971367
Molecular FormulaC19H31IN6O
Molecular Weight486.40 g/mol
Exact Mass486.16
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccc(-n2ccnc2C)nc1.I
InChIInChI=1S/C19H30N6O.HI/c1-15(2)7-11-26-12-9-22-19(20-4)24-14-17-5-6-18(23-13-17)25-10-8-21-16(25)3;/h5-6,8,10,13,15H,7,9,11-12,14H2,1-4H3,(H2,20,22,24);1H
InChIKeyXQWDIBLVWFROND-UHFFFAOYSA-N
XLogP2.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971862
1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111160866
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000550
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971706
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626637
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111605639
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343248
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111677770
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416897
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421042
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111343249
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111971367) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCc1ccc(-n2ccnc2C)nc1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is XQWDIBLVWFROND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-15(2)7-11-26-12-9-22-19(20-4)24-14-17-5-6-18(23-13-17)25-10-8-21-16(25)3;/h5-6,8,10,13,15H,7,9,11-12,14H2,1-4H3,(H2,20,22,24);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111971367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).