1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C13H27IN6 — CID 111905804

IUPAC1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NCCCn1cccn1.I
InChIInChI=1S/C13H26N6.HI/c1-14-13(15-7-4-10-18(2)3)16-8-5-11-19-12-6-9-17-19;/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyVWFGTSRXSRJCOA-UHFFFAOYSA-N
MW394.31 g/mol
LogP1.01
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905804) has the molecular formula C13H27IN6 and a molecular weight of 394.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905804
Molecular FormulaC13H27IN6
Molecular Weight394.31 g/mol
Exact Mass394.13
IUPAC Name1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NCCCn1cccn1.I
InChIInChI=1S/C13H26N6.HI/c1-14-13(15-7-4-10-18(2)3)16-8-5-11-19-12-6-9-17-19;/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyVWFGTSRXSRJCOA-UHFFFAOYSA-N
XLogP1.01
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 51.01
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-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
2-methyl-1-prop-2-enyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110983191
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111651797
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111906530
1-[2-(diethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904245
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905804) is 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCN(C)C)NCCCn1cccn1.I.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VWFGTSRXSRJCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6.HI/c1-14-13(15-7-4-10-18(2)3)16-8-5-11-19-12-6-9-17-19;/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 394.31 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).