4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide

C17H20N6O3 — CID 100575531

IUPAC4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
SMILESCOc1ccc(N2CCN(C(N)=Nc3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H20N6O3/c1-26-14-6-4-13(5-7-14)21-9-11-22(12-10-21)17(18)20-16-15(23(24)25)3-2-8-19-16/h2-8H,9-12H2,1H3,(H2,18,19,20)
InChIKeyLXIRMZXRXPACSU-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.77
Rot. Bonds4

About 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide

4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide (PubChem CID 100575531) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
PubChem CID100575531
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
SMILESCOc1ccc(N2CCN(C(N)=Nc3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H20N6O3/c1-26-14-6-4-13(5-7-14)21-9-11-22(12-10-21)17(18)20-16-15(23(24)25)3-2-8-19-16/h2-8H,9-12H2,1H3,(H2,18,19,20)
InChIKeyLXIRMZXRXPACSU-UHFFFAOYSA-N
XLogP1.77
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 133185705
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
1-[N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperidine-4-carboxamide
CID 100575509
N'-hydroxy-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 55080376
N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 133185686
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 100575243
1-(2,4-dimethoxyphenyl)-2-(3-nitro-2-pyridinyl)guanidine
CID 133185645
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide (CID 100575531) is 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide is COc1ccc(N2CCN(C(N)=Nc3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The InChIKey is LXIRMZXRXPACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-26-14-6-4-13(5-7-14)21-9-11-22(12-10-21)17(18)20-16-15(23(24)25)3-2-8-19-16/h2-8H,9-12H2,1H3,(H2,18,19,20).
What are the key properties of 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide has a molecular weight of 356.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide is sourced from PubChem (CID 100575531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).