2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C20H32F3IN4O3 — CID 111778624

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C20H31F3N4O3.HI/c1-4-24-19(25-8-7-20(21,22)23)26-14-16(27-9-11-30-12-10-27)15-5-6-17(28-2)18(13-15)29-3;/h5-6,13,16H,4,7-12,14H2,1-3H3,(H2,24,25,26);1H
InChIKeyZGVPYACRZQXBCM-UHFFFAOYSA-N
MW560.40 g/mol
LogP3.20
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778624) has the molecular formula C20H32F3IN4O3 and a molecular weight of 560.40 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778624
Molecular FormulaC20H32F3IN4O3
Molecular Weight560.40 g/mol
Exact Mass560.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C20H31F3N4O3.HI/c1-4-24-19(25-8-7-20(21,22)23)26-14-16(27-9-11-30-12-10-27)15-5-6-17(28-2)18(13-15)29-3;/h5-6,13,16H,4,7-12,14H2,1-3H3,(H2,24,25,26);1H
InChIKeyZGVPYACRZQXBCM-UHFFFAOYSA-N
XLogP3.20
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.40
LogP ≤ 53.20
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-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941467
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188188
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778609
1-(3-cyclopropylpropyl)-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 111795530
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313055
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111312854
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473626
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111313102
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124419
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111313148
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474837
3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312952

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778624) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZGVPYACRZQXBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O3.HI/c1-4-24-19(25-8-7-20(21,22)23)26-14-16(27-9-11-30-12-10-27)15-5-6-17(28-2)18(13-15)29-3;/h5-6,13,16H,4,7-12,14H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 560.40 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).