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

C20H25N7O3 — CID 93476422

IUPACethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C/c3ccccc3OC)n2)CC1
InChIInChI=1S/C20H25N7O3/c1-3-30-20(28)27-10-8-26(9-11-27)18-14-22-13-16(24-18)19(21)25-23-12-15-6-4-5-7-17(15)29-2/h4-7,12-14H,3,8-11H2,1-2H3,(H2,21,25)/b23-12-
InChIKeyTZTDFLKBPAJQGS-FMCGGJTJSA-N
MW411.47 g/mol
LogP1.50
Rot. Bonds6

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

ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 93476422) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID93476422
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Nameethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C/c3ccccc3OC)n2)CC1
InChIInChI=1S/C20H25N7O3/c1-3-30-20(28)27-10-8-26(9-11-27)18-14-22-13-16(24-18)19(21)25-23-12-15-6-4-5-7-17(15)29-2/h4-7,12-14H,3,8-11H2,1-2H3,(H2,21,25)/b23-12-
InChIKeyTZTDFLKBPAJQGS-FMCGGJTJSA-N
XLogP1.50
TPSA118.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 170856367
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CID 11604292
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CID 109282194
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CID 108530741
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CID 109174336
ethyl 4-(6-methoxypyridazin-3-yl)piperazine-1-carboxylate
CID 16883423
ethyl 4-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 4179581
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CID 670873
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
ethyl 4-[5-(2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194154
ethyl 4-[2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 3330168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 93476422) is ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C/c3ccccc3OC)n2)CC1.
What is the InChIKey of ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is TZTDFLKBPAJQGS-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-3-30-20(28)27-10-8-26(9-11-27)18-14-22-13-16(24-18)19(21)25-23-12-15-6-4-5-7-17(15)29-2/h4-7,12-14H,3,8-11H2,1-2H3,(H2,21,25)/b23-12-.
What are the key properties of ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 93476422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).