1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

C21H36IN5O2 — CID 111188142

IUPAC1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCN1CCOCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-2-22-21(23-8-9-25-10-14-27-15-11-25)24-18-20(19-6-4-3-5-7-19)26-12-16-28-17-13-26;/h3-7,20H,2,8-18H2,1H3,(H2,22,23,24);1H
InChIKeyZBWBSXLRGUMECI-UHFFFAOYSA-N
MW517.46 g/mol
LogP1.57
Rot. Bonds8

About 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (PubChem CID 111188142) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
PubChem CID111188142
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCN1CCOCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-2-22-21(23-8-9-25-10-14-27-15-11-25)24-18-20(19-6-4-3-5-7-19)26-12-16-28-17-13-26;/h3-7,20H,2,8-18H2,1H3,(H2,22,23,24);1H
InChIKeyZBWBSXLRGUMECI-UHFFFAOYSA-N
XLogP1.57
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.57
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

1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474837
1-tert-butyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 110965014
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111309851
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188188
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312411
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110988168
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313055
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (CID 111188142) is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is ZBWBSXLRGUMECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-2-22-21(23-8-9-25-10-14-27-15-11-25)24-18-20(19-6-4-3-5-7-19)26-12-16-28-17-13-26;/h3-7,20H,2,8-18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111188142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).