N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C24H37IN6 — CID 111218442

IUPACN-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C24H36N6.HI/c1-5-25-24(26-14-13-23-20(2)27-28(4)21(23)3)30-18-16-29(17-19-30)15-9-12-22-10-7-6-8-11-22;/h6-12H,5,13-19H2,1-4H3,(H,25,26);1H/b12-9+;
InChIKeyGCFPFCMNXAMLEY-NBYYMMLRSA-N
MW536.51 g/mol
LogP3.49
Rot. Bonds7

About N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218442) has the molecular formula C24H37IN6 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218442
Molecular FormulaC24H37IN6
Molecular Weight536.51 g/mol
Exact Mass536.21
IUPAC NameN-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C24H36N6.HI/c1-5-25-24(26-14-13-23-20(2)27-28(4)21(23)3)30-18-16-29(17-19-30)15-9-12-22-10-7-6-8-11-22;/h6-12H,5,13-19H2,1-4H3,(H,25,26);1H/b12-9+;
InChIKeyGCFPFCMNXAMLEY-NBYYMMLRSA-N
XLogP3.49
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.49
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

methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
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'-[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'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218346
N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
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
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
N-ethyl-4-methyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
CID 111210419
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111218514
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218306
4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111186613

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111218442) is N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GCFPFCMNXAMLEY-NBYYMMLRSA-N. The full InChI is InChI=1S/C24H36N6.HI/c1-5-25-24(26-14-13-23-20(2)27-28(4)21(23)3)30-18-16-29(17-19-30)15-9-12-22-10-7-6-8-11-22;/h6-12H,5,13-19H2,1-4H3,(H,25,26);1H/b12-9+;.
What are the key properties of N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).