N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

C22H36IN5O — CID 111218306

IUPACN-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O.HI/c1-3-23-22(24-18-21-19-25(2)16-17-28-21)27-14-12-26(13-15-27)11-7-10-20-8-5-4-6-9-20;/h4-10,21H,3,11-19H2,1-2H3,(H,23,24);1H/b10-7+;
InChIKeyXHDSIYWXUGBYGY-HCUGZAAXSA-N
MW513.47 g/mol
LogP2.23
Rot. Bonds6

About N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218306) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218306
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC NameN-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O.HI/c1-3-23-22(24-18-21-19-25(2)16-17-28-21)27-14-12-26(13-15-27)11-7-10-20-8-5-4-6-9-20;/h4-10,21H,3,11-19H2,1-2H3,(H,23,24);1H/b10-7+;
InChIKeyXHDSIYWXUGBYGY-HCUGZAAXSA-N
XLogP2.23
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218863
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218658
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218889
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924
N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186472
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111218442
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (CID 111218306) is N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CN(C)CCO1)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XHDSIYWXUGBYGY-HCUGZAAXSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-3-23-22(24-18-21-19-25(2)16-17-28-21)27-14-12-26(13-15-27)11-7-10-20-8-5-4-6-9-20;/h4-10,21H,3,11-19H2,1-2H3,(H,23,24);1H/b10-7+;.
What are the key properties of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).