ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate

C21H30N4O4 — CID 24818900

IUPACethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O4/c1-2-29-21(28)24-11-8-17(9-12-24)23-19(26)14-18-20(27)22-10-13-25(18)15-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3,(H,22,27)(H,23,26)
InChIKeyYSVPVPJYFDOKFO-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.11
Rot. Bonds6

About ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 24818900) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID24818900
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nameethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O4/c1-2-29-21(28)24-11-8-17(9-12-24)23-19(26)14-18-20(27)22-10-13-25(18)15-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3,(H,22,27)(H,23,26)
InChIKeyYSVPVPJYFDOKFO-UHFFFAOYSA-N
XLogP1.11
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate (CID 24818900) is ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is YSVPVPJYFDOKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-2-29-21(28)24-11-8-17(9-12-24)23-19(26)14-18-20(27)22-10-13-25(18)15-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3,(H,22,27)(H,23,26).
What are the key properties of ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24818900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).