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

C11H22IN5O — CID 110973580

IUPAC1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1cnn(C)c1.I
InChIInChI=1S/C11H21N5O.HI/c1-12-11(13-5-4-6-17-3)14-7-10-8-15-16(2)9-10;/h8-9H,4-7H2,1-3H3,(H2,12,13,14);1H
InChIKeyKTVSVDJPPVZYOH-UHFFFAOYSA-N
MW367.24 g/mol
LogP0.74
Rot. Bonds6

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

1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110973580) has the molecular formula C11H22IN5O and a molecular weight of 367.24 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110973580
Molecular FormulaC11H22IN5O
Molecular Weight367.24 g/mol
Exact Mass367.09
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1cnn(C)c1.I
InChIInChI=1S/C11H21N5O.HI/c1-12-11(13-5-4-6-17-3)14-7-10-8-15-16(2)9-10;/h8-9H,4-7H2,1-3H3,(H2,12,13,14);1H
InChIKeyKTVSVDJPPVZYOH-UHFFFAOYSA-N
XLogP0.74
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551512
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111691258
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
1-(4-cyclopentylbutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111608754
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119140248
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111404452
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111197149
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111401466

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 110973580) is 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOC)NCc1cnn(C)c1.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KTVSVDJPPVZYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O.HI/c1-12-11(13-5-4-6-17-3)14-7-10-8-15-16(2)9-10;/h8-9H,4-7H2,1-3H3,(H2,12,13,14);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 367.24 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110973580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).