N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H25IN6O2 — CID 111221570

IUPACN'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C20H24N6O2.HI/c1-2-10-22-20(23-16-17-6-8-18(9-7-17)26(27)28)25-14-12-24(13-15-25)19-5-3-4-11-21-19;/h2-9,11H,1,10,12-16H2,(H,22,23);1H
InChIKeyYRXVCACEMHOCMP-UHFFFAOYSA-N
MW508.36 g/mol
LogP3.06
Rot. Bonds6

About N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111221570) has the molecular formula C20H25IN6O2 and a molecular weight of 508.36 g/mol. Its IUPAC name is N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111221570
Molecular FormulaC20H25IN6O2
Molecular Weight508.36 g/mol
Exact Mass508.11
IUPAC NameN'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C20H24N6O2.HI/c1-2-10-22-20(23-16-17-6-8-18(9-7-17)26(27)28)25-14-12-24(13-15-25)19-5-3-4-11-21-19;/h2-9,11H,1,10,12-16H2,(H,22,23);1H
InChIKeyYRXVCACEMHOCMP-UHFFFAOYSA-N
XLogP3.06
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541254
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206149
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255146
N'-[(4-nitrophenyl)methyl]-4-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206923
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220120
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111186318

Frequently Asked Questions

What is the IUPAC name of N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111221570) is N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YRXVCACEMHOCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.HI/c1-2-10-22-20(23-16-17-6-8-18(9-7-17)26(27)28)25-14-12-24(13-15-25)19-5-3-4-11-21-19;/h2-9,11H,1,10,12-16H2,(H,22,23);1H.
What are the key properties of N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111221570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).