1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C20H31IN6O — CID 111373892

IUPAC1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCn1cccn1.I
InChIInChI=1S/C20H30N6O.HI/c1-2-21-20(22-9-11-26-10-5-8-24-26)23-16-18-6-3-4-7-19(18)17-25-12-14-27-15-13-25;/h3-8,10H,2,9,11-17H2,1H3,(H2,21,22,23);1H
InChIKeyYSWIDXLFPRCATB-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.09
Rot. Bonds8

About 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111373892) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111373892
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCn1cccn1.I
InChIInChI=1S/C20H30N6O.HI/c1-2-21-20(22-9-11-26-10-5-8-24-26)23-16-18-6-3-4-7-19(18)17-25-12-14-27-15-13-25;/h3-8,10H,2,9,11-17H2,1H3,(H2,21,22,23);1H
InChIKeyYSWIDXLFPRCATB-UHFFFAOYSA-N
XLogP2.09
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374844
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849716
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111373892) is 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is YSWIDXLFPRCATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-2-21-20(22-9-11-26-10-5-8-24-26)23-16-18-6-3-4-7-19(18)17-25-12-14-27-15-13-25;/h3-8,10H,2,9,11-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).