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

C23H38IN5O2S — CID 111218658

IUPACN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C23H37N5O2S.HI/c1-3-24-23(25-20-22-11-14-28(15-12-22)31(2,29)30)27-18-16-26(17-19-27)13-7-10-21-8-5-4-6-9-21;/h4-10,22H,3,11-20H2,1-2H3,(H,24,25);1H/b10-7+;
InChIKeyROUVHAUTPFJTAU-HCUGZAAXSA-N
MW575.56 g/mol
LogP2.57
Rot. Bonds7

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

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218658) has the molecular formula C23H38IN5O2S and a molecular weight of 575.56 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218658
Molecular FormulaC23H38IN5O2S
Molecular Weight575.56 g/mol
Exact Mass575.18
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C23H37N5O2S.HI/c1-3-24-23(25-20-22-11-14-28(15-12-22)31(2,29)30)27-18-16-26(17-19-27)13-7-10-21-8-5-4-6-9-21;/h4-10,22H,3,11-20H2,1-2H3,(H,24,25);1H/b10-7+;
InChIKeyROUVHAUTPFJTAU-HCUGZAAXSA-N
XLogP2.57
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 52.57
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 N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218306
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-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218569
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367043
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218605
N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
CID 111218425
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (CID 111218658) is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ROUVHAUTPFJTAU-HCUGZAAXSA-N. The full InChI is InChI=1S/C23H37N5O2S.HI/c1-3-24-23(25-20-22-11-14-28(15-12-22)31(2,29)30)27-18-16-26(17-19-27)13-7-10-21-8-5-4-6-9-21;/h4-10,22H,3,11-20H2,1-2H3,(H,24,25);1H/b10-7+;.
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).