2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H22IN5O — CID 111603060

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C17H21N5O.HI/c1-12-14-6-4-5-7-15(14)23-16(12)10-20-17(18-2)19-8-13-9-21-22(3)11-13;/h4-7,9,11H,8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyWRUMWUOEJLOGEH-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.96
Rot. Bonds4

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111603060) has the molecular formula C17H22IN5O and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111603060
Molecular FormulaC17H22IN5O
Molecular Weight439.30 g/mol
Exact Mass439.09
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C17H21N5O.HI/c1-12-14-6-4-5-7-15(14)23-16(12)10-20-17(18-2)19-8-13-9-21-22(3)11-13;/h4-7,9,11H,8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyWRUMWUOEJLOGEH-UHFFFAOYSA-N
XLogP2.96
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603496
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 35337998
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119141082
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111603144
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111602622
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111603265
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111602999
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111603707
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111603812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111603060) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnn(C)c1)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is WRUMWUOEJLOGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.HI/c1-12-14-6-4-5-7-15(14)23-16(12)10-20-17(18-2)19-8-13-9-21-22(3)11-13;/h4-7,9,11H,8,10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).