ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate

C25H26N4O4 — CID 46392103

IUPACethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3nccnc3Oc3ccccc3)CC2)c1
InChIInChI=1S/C25H26N4O4/c1-2-32-25(31)19-7-6-8-20(17-19)28-23(30)18-11-15-29(16-12-18)22-24(27-14-13-26-22)33-21-9-4-3-5-10-21/h3-10,13-14,17-18H,2,11-12,15-16H2,1H3,(H,28,30)
InChIKeyMHBCDVFMJNEYLT-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.30
Rot. Bonds7

About ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate

ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 46392103) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID46392103
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3nccnc3Oc3ccccc3)CC2)c1
InChIInChI=1S/C25H26N4O4/c1-2-32-25(31)19-7-6-8-20(17-19)28-23(30)18-11-15-29(16-12-18)22-24(27-14-13-26-22)33-21-9-4-3-5-10-21/h3-10,13-14,17-18H,2,11-12,15-16H2,1H3,(H,28,30)
InChIKeyMHBCDVFMJNEYLT-UHFFFAOYSA-N
XLogP4.30
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate (CID 46392103) is ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(c3nccnc3Oc3ccccc3)CC2)c1.
What is the InChIKey of ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is MHBCDVFMJNEYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-32-25(31)19-7-6-8-20(17-19)28-23(30)18-11-15-29(16-12-18)22-24(27-14-13-26-22)33-21-9-4-3-5-10-21/h3-10,13-14,17-18H,2,11-12,15-16H2,1H3,(H,28,30).
What are the key properties of ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate?
ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 446.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(3-phenoxypyrazin-2-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 46392103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).