1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C17H33IN6O — CID 111954362

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C17H32N6O.HI/c1-5-18-17(20-11-16-7-9-21-22(16)4)19-8-6-10-23-12-14(2)24-15(3)13-23;/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyOHTCOBPKDKYAQL-UHFFFAOYSA-N
MW464.40 g/mol
LogP1.59
Rot. Bonds7

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954362) has the molecular formula C17H33IN6O and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954362
Molecular FormulaC17H33IN6O
Molecular Weight464.40 g/mol
Exact Mass464.18
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C17H32N6O.HI/c1-5-18-17(20-11-16-7-9-21-22(16)4)19-8-6-10-23-12-14(2)24-15(3)13-23;/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyOHTCOBPKDKYAQL-UHFFFAOYSA-N
XLogP1.59
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.59
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-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111324819
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955626
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111955987
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954399
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377414
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675043
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954362) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCCN1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OHTCOBPKDKYAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O.HI/c1-5-18-17(20-11-16-7-9-21-22(16)4)19-8-6-10-23-12-14(2)24-15(3)13-23;/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).