phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate

C17H18N4O3 — CID 89218444

IUPACphenyl 4-(4-nitrophenyl)piperazine-1-carboximidate
SMILES[H]/N=C(/Oc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H18N4O3/c18-17(24-16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-6-8-15(9-7-14)21(22)23/h1-9,18H,10-13H2/b18-17+
InChIKeyDIUXFVUJMUIMJF-ISLYRVAYSA-N
MW326.36 g/mol
LogP2.73
Rot. Bonds3

About phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate

phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate (PubChem CID 89218444) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate.

Molecular Properties

Compound Namephenyl 4-(4-nitrophenyl)piperazine-1-carboximidate
PubChem CID89218444
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namephenyl 4-(4-nitrophenyl)piperazine-1-carboximidate
SMILES[H]/N=C(/Oc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H18N4O3/c18-17(24-16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-6-8-15(9-7-14)21(22)23/h1-9,18H,10-13H2/b18-17+
InChIKeyDIUXFVUJMUIMJF-ISLYRVAYSA-N
XLogP2.73
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 171476486
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate?
The IUPAC name of phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate (CID 89218444) is phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate.
What is the SMILES notation for phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate?
The canonical SMILES for phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate is [H]/N=C(/Oc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate?
The InChIKey is DIUXFVUJMUIMJF-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-17(24-16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-6-8-15(9-7-14)21(22)23/h1-9,18H,10-13H2/b18-17+.
What are the key properties of phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate?
phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate has a molecular weight of 326.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate is sourced from PubChem (CID 89218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).