2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C19H26IN7 — CID 111955654

IUPAC2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cn2ccnc2C)c1)NCc1ccnn1C.I
InChIInChI=1S/C19H25N7.HI/c1-15-21-9-10-26(15)14-17-6-4-5-16(11-17)12-22-19(20-2)23-13-18-7-8-24-25(18)3;/h4-11H,12-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyGRWGLFUDPOXDRT-UHFFFAOYSA-N
MW479.37 g/mol
LogP2.46
Rot. Bonds6

About 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111955654) has the molecular formula C19H26IN7 and a molecular weight of 479.37 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111955654
Molecular FormulaC19H26IN7
Molecular Weight479.37 g/mol
Exact Mass479.13
IUPAC Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cn2ccnc2C)c1)NCc1ccnn1C.I
InChIInChI=1S/C19H25N7.HI/c1-15-21-9-10-26(15)14-17-6-4-5-16(11-17)12-22-19(20-2)23-13-18-7-8-24-25(18)3;/h4-11H,12-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyGRWGLFUDPOXDRT-UHFFFAOYSA-N
XLogP2.46
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.46
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111594515
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954403
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358603
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111603396
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421079
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591468
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418634
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111955654) is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(Cn2ccnc2C)c1)NCc1ccnn1C.I.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GRWGLFUDPOXDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7.HI/c1-15-21-9-10-26(15)14-17-6-4-5-16(11-17)12-22-19(20-2)23-13-18-7-8-24-25(18)3;/h4-11H,12-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111955654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).