4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H21ClIN5O2 — CID 111064965

IUPAC4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN5O2.HI/c19-15-4-6-16(7-5-15)22-8-10-23(11-9-22)18(20)21-13-14-2-1-3-17(12-14)24(25)26;/h1-7,12H,8-11,13H2,(H2,20,21);1H
InChIKeyPLHWVTZANODQGY-UHFFFAOYSA-N
MW501.76 g/mol
LogP3.50
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111064965) has the molecular formula C18H21ClIN5O2 and a molecular weight of 501.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111064965
Molecular FormulaC18H21ClIN5O2
Molecular Weight501.76 g/mol
Exact Mass501.04
IUPAC Name4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN5O2.HI/c19-15-4-6-16(7-5-15)22-8-10-23(11-9-22)18(20)21-13-14-2-1-3-17(12-14)24(25)26;/h1-7,12H,8-11,13H2,(H2,20,21);1H
InChIKeyPLHWVTZANODQGY-UHFFFAOYSA-N
XLogP3.50
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.76
LogP ≤ 53.50
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119147445
4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111808590
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119120062
4-(4-chlorophenyl)-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068344
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 111807772
4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111087001
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111064965) is 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PLHWVTZANODQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2.HI/c19-15-4-6-16(7-5-15)22-8-10-23(11-9-22)18(20)21-13-14-2-1-3-17(12-14)24(25)26;/h1-7,12H,8-11,13H2,(H2,20,21);1H.
What are the key properties of 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.76 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111064965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).