methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide

C20H31IN4O2 — CID 111218792

IUPACmethyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-3-21-20(22-12-11-19(25)26-2)24-16-14-23(15-17-24)13-7-10-18-8-5-4-6-9-18;/h4-10H,3,11-17H2,1-2H3,(H,21,22);1H/b10-7+;
InChIKeyQXACBXJSAWBTNH-HCUGZAAXSA-N
MW486.40 g/mol
LogP2.46
Rot. Bonds7

About methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide (PubChem CID 111218792) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
PubChem CID111218792
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Namemethyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-3-21-20(22-12-11-19(25)26-2)24-16-14-23(15-17-24)13-7-10-18-8-5-4-6-9-18;/h4-10H,3,11-17H2,1-2H3,(H,21,22);1H/b10-7+;
InChIKeyQXACBXJSAWBTNH-HCUGZAAXSA-N
XLogP2.46
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.46
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'}

Analyze methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
CID 111218425
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218569
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-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218605
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111218442
N-[2-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111218810
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218306

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide (CID 111218792) is methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
The InChIKey is QXACBXJSAWBTNH-HCUGZAAXSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-3-21-20(22-12-11-19(25)26-2)24-16-14-23(15-17-24)13-7-10-18-8-5-4-6-9-18;/h4-10H,3,11-17H2,1-2H3,(H,21,22);1H/b10-7+;.
What are the key properties of methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111218792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).