1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C13H22IN7 — CID 111953898

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCc1ccnn1C.I
InChIInChI=1S/C13H21N7.HI/c1-14-13(17-10-12-4-6-18-19(12)2)16-5-3-8-20-9-7-15-11-20;/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H2,14,16,17);1H
InChIKeyBWDUKLNRGMFGIW-UHFFFAOYSA-N
MW403.27 g/mol
LogP0.99
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111953898) has the molecular formula C13H22IN7 and a molecular weight of 403.27 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111953898
Molecular FormulaC13H22IN7
Molecular Weight403.27 g/mol
Exact Mass403.10
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCc1ccnn1C.I
InChIInChI=1S/C13H21N7.HI/c1-14-13(17-10-12-4-6-18-19(12)2)16-5-3-8-20-9-7-15-11-20;/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H2,14,16,17);1H
InChIKeyBWDUKLNRGMFGIW-UHFFFAOYSA-N
XLogP0.99
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 50.99
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'}

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Related Compounds

1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969415
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954403
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954261
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590782
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111953898) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCc1ccnn1C.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BWDUKLNRGMFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7.HI/c1-14-13(17-10-12-4-6-18-19(12)2)16-5-3-8-20-9-7-15-11-20;/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H2,14,16,17);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 403.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).