1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C19H31IN4O2 — CID 111555370

IUPAC1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC1CN(C)CCO1.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-11-25-18-9-7-6-8-16(18)13-21-19(20-5-2)22-14-17-15-23(3)10-12-24-17;/h4,6-9,17H,1,5,10-15H2,2-3H3,(H2,20,21,22);1H
InChIKeyQEKPWUHAUNVYMR-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.26
Rot. Bonds8

About 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111555370) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111555370
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC1CN(C)CCO1.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-11-25-18-9-7-6-8-16(18)13-21-19(20-5-2)22-14-17-15-23(3)10-12-24-17;/h4,6-9,17H,1,5,10-15H2,2-3H3,(H2,20,21,22);1H
InChIKeyQEKPWUHAUNVYMR-UHFFFAOYSA-N
XLogP2.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847716
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556969
1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555659
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556968
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111979504
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983174
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014738
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555314
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111555370) is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCC1CN(C)CCO1.I.
What is the InChIKey of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QEKPWUHAUNVYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-4-11-25-18-9-7-6-8-16(18)13-21-19(20-5-2)22-14-17-15-23(3)10-12-24-17;/h4,6-9,17H,1,5,10-15H2,2-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111555370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).