1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C14H24IN7 — CID 111950610

IUPAC1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C14H23N7.HI/c1-11-13(12(2)20(4)19-11)9-18-14(15-3)17-6-8-21-7-5-16-10-21;/h5,7,10H,6,8-9H2,1-4H3,(H2,15,17,18);1H
InChIKeyOKEHRRYMQCYKDT-UHFFFAOYSA-N
MW417.30 g/mol
LogP1.22
Rot. Bonds5

About 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111950610) has the molecular formula C14H24IN7 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111950610
Molecular FormulaC14H24IN7
Molecular Weight417.30 g/mol
Exact Mass417.11
IUPAC Name1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C14H23N7.HI/c1-11-13(12(2)20(4)19-11)9-18-14(15-3)17-6-8-21-7-5-16-10-21;/h5,7,10H,6,8-9H2,1-4H3,(H2,15,17,18);1H
InChIKeyOKEHRRYMQCYKDT-UHFFFAOYSA-N
XLogP1.22
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 51.22
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

2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119154497
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951710
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951618
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952594
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111700594
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951738

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111950610) is 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCn1ccnc1)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OKEHRRYMQCYKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7.HI/c1-11-13(12(2)20(4)19-11)9-18-14(15-3)17-6-8-21-7-5-16-10-21;/h5,7,10H,6,8-9H2,1-4H3,(H2,15,17,18);1H.
What are the key properties of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 417.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111950610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).