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

C24H41IN6 — CID 111218580

IUPACN-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)CC1.I
InChIInChI=1S/C24H40N6.HI/c1-4-27-13-17-29(18-14-27)22(2)21-26-24(25-3)30-19-15-28(16-20-30)12-8-11-23-9-6-5-7-10-23;/h5-11,22H,4,12-21H2,1-3H3,(H,25,26);1H/b11-8+;
InChIKeyYUJBQETZACDNGF-YGCVIUNWSA-N
MW540.54 g/mol
LogP2.54
Rot. Bonds7

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

N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218580) has the molecular formula C24H41IN6 and a molecular weight of 540.54 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218580
Molecular FormulaC24H41IN6
Molecular Weight540.54 g/mol
Exact Mass540.24
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)CC1.I
InChIInChI=1S/C24H40N6.HI/c1-4-27-13-17-29(18-14-27)22(2)21-26-24(25-3)30-19-15-28(16-20-30)12-8-11-23-9-6-5-7-10-23;/h5-11,22H,4,12-21H2,1-3H3,(H,25,26);1H/b11-8+;
InChIKeyYUJBQETZACDNGF-YGCVIUNWSA-N
XLogP2.54
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 52.54
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-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N-(2-methylpropyl)-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108983973
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111218531
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111186741
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218338
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218572
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 111218301
N,N-dimethyl-4-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111218626
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111218822

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (CID 111218580) is N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is CCN1CCN(C(C)CN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)CC1.I.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YUJBQETZACDNGF-YGCVIUNWSA-N. The full InChI is InChI=1S/C24H40N6.HI/c1-4-27-13-17-29(18-14-27)22(2)21-26-24(25-3)30-19-15-28(16-20-30)12-8-11-23-9-6-5-7-10-23;/h5-11,22H,4,12-21H2,1-3H3,(H,25,26);1H/b11-8+;.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).