N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

C19H22N6O2 — CID 100575243

IUPACN'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESNC(=Nc1ncccc1[N+](=O)[O-])N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H22N6O2/c20-19(22-18-17(25(26)27)9-4-10-21-18)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2,(H2,20,21,22)/b8-5+
InChIKeyHGUFMNUBERIXGN-VMPITWQZSA-N
MW366.43 g/mol
LogP2.27
Rot. Bonds5

About N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (PubChem CID 100575243) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
PubChem CID100575243
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC NameN'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESNC(=Nc1ncccc1[N+](=O)[O-])N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H22N6O2/c20-19(22-18-17(25(26)27)9-4-10-21-18)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2,(H2,20,21,22)/b8-5+
InChIKeyHGUFMNUBERIXGN-VMPITWQZSA-N
XLogP2.27
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.27
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperidine-4-carboxamide
CID 100575509
4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 133185705
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 133185686
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 66857392
[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484

Frequently Asked Questions

What is the IUPAC name of N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The IUPAC name of N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (CID 100575243) is N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is NC(=Nc1ncccc1[N+](=O)[O-])N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The InChIKey is HGUFMNUBERIXGN-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22N6O2/c20-19(22-18-17(25(26)27)9-4-10-21-18)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2,(H2,20,21,22)/b8-5+.
What are the key properties of N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide has a molecular weight of 366.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 100575243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).