ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate

C21H24N4O4 — CID 46233386

IUPACethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H24N4O4/c1-2-29-21(28)25-13-11-24(12-14-25)19(26)15-22-20(27)18-10-6-9-17(23-18)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3,(H,22,27)
InChIKeyHCDSRITYTOMALO-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.78
Rot. Bonds5

About ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 46233386) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID46233386
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H24N4O4/c1-2-29-21(28)25-13-11-24(12-14-25)19(26)15-22-20(27)18-10-6-9-17(23-18)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3,(H,22,27)
InChIKeyHCDSRITYTOMALO-UHFFFAOYSA-N
XLogP1.78
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate (CID 46233386) is ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)c2cccc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is HCDSRITYTOMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-29-21(28)25-13-11-24(12-14-25)19(26)15-22-20(27)18-10-6-9-17(23-18)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3,(H,22,27).
What are the key properties of ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46233386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).