1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide

C19H37IN6O — CID 111837502

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H36N6O.HI/c1-6-20-19(21-8-7-9-25-16(3)12-15(2)23-25)22-13-17(4)24-10-11-26-14-18(24)5;/h12,17-18H,6-11,13-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyVCTGGFNUWJYDGN-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.17
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111837502) has the molecular formula C19H37IN6O and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111837502
Molecular FormulaC19H37IN6O
Molecular Weight492.45 g/mol
Exact Mass492.21
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H36N6O.HI/c1-6-20-19(21-8-7-9-25-16(3)12-15(2)23-25)22-13-17(4)24-10-11-26-14-18(24)5;/h12,17-18H,6-11,13-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyVCTGGFNUWJYDGN-UHFFFAOYSA-N
XLogP2.17
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.17
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-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111839177
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111279939
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111778581
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840088
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187274
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111836134
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111830038
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712409

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide (CID 111837502) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is VCTGGFNUWJYDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O.HI/c1-6-20-19(21-8-7-9-25-16(3)12-15(2)23-25)22-13-17(4)24-10-11-26-14-18(24)5;/h12,17-18H,6-11,13-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111837502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).