N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine

C20H30N8O2 — CID 70442044

IUPACN-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine
SMILESCCNc1cccnc1N1CCNCC1.O=[N+]([O-])c1cccnc1N1CCNCC1
InChIInChI=1S/C11H18N4.C9H12N4O2/c1-2-13-10-4-3-5-14-11(10)15-8-6-12-7-9-15;14-13(15)8-2-1-3-11-9(8)12-6-4-10-5-7-12/h3-5,12-13H,2,6-9H2,1H3;1-3,10H,4-7H2
InChIKeyODEDYKVIORCXRW-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.32
Rot. Bonds5

About N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine

N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine (PubChem CID 70442044) has the molecular formula C20H30N8O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound NameN-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine
PubChem CID70442044
Molecular FormulaC20H30N8O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC NameN-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine
SMILESCCNc1cccnc1N1CCNCC1.O=[N+]([O-])c1cccnc1N1CCNCC1
InChIInChI=1S/C11H18N4.C9H12N4O2/c1-2-13-10-4-3-5-14-11(10)15-8-6-12-7-9-15;14-13(15)8-2-1-3-11-9(8)12-6-4-10-5-7-12/h3-5,12-13H,2,6-9H2,1H3;1-3,10H,4-7H2
InChIKeyODEDYKVIORCXRW-UHFFFAOYSA-N
XLogP1.32
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine (CID 70442044) is N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine is CCNc1cccnc1N1CCNCC1.O=[N+]([O-])c1cccnc1N1CCNCC1.
What is the InChIKey of N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is ODEDYKVIORCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4.C9H12N4O2/c1-2-13-10-4-3-5-14-11(10)15-8-6-12-7-9-15;14-13(15)8-2-1-3-11-9(8)12-6-4-10-5-7-12/h3-5,12-13H,2,6-9H2,1H3;1-3,10H,4-7H2.
What are the key properties of N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine?
N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 414.51 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 70442044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).