ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate

C19H22N8O4 — CID 11604292

IUPACethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C\c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C19H22N8O4/c1-2-31-19(28)26-9-7-25(8-10-26)17-13-21-12-16(23-17)18(20)24-22-11-14-3-5-15(6-4-14)27(29)30/h3-6,11-13H,2,7-10H2,1H3,(H2,20,24)/b22-11+
InChIKeyLYCJIDQLGZNQHD-SSDVNMTOSA-N
MW426.44 g/mol
LogP1.40
Rot. Bonds6

About ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate

ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 11604292) has the molecular formula C19H22N8O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID11604292
Molecular FormulaC19H22N8O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Nameethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C\c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C19H22N8O4/c1-2-31-19(28)26-9-7-25(8-10-26)17-13-21-12-16(23-17)18(20)24-22-11-14-3-5-15(6-4-14)27(29)30/h3-6,11-13H,2,7-10H2,1H3,(H2,20,24)/b22-11+
InChIKeyLYCJIDQLGZNQHD-SSDVNMTOSA-N
XLogP1.40
TPSA152.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 11604292) is ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C\c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is LYCJIDQLGZNQHD-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H22N8O4/c1-2-31-19(28)26-9-7-25(8-10-26)17-13-21-12-16(23-17)18(20)24-22-11-14-3-5-15(6-4-14)27(29)30/h3-6,11-13H,2,7-10H2,1H3,(H2,20,24)/b22-11+.
What are the key properties of ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11604292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).