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

C22H32N4O4 — CID 24790663

IUPACethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C22H32N4O4/c1-3-30-22(29)25-11-8-18(9-12-25)24-20(27)14-19-21(28)23-10-13-26(19)15-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyIRRDFCFDLISIIZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.42
Rot. Bonds6

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

ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 24790663) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID24790663
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nameethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C22H32N4O4/c1-3-30-22(29)25-11-8-18(9-12-25)24-20(27)14-19-21(28)23-10-13-26(19)15-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyIRRDFCFDLISIIZ-UHFFFAOYSA-N
XLogP1.42
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.42
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-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (CID 24790663) is ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is IRRDFCFDLISIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-3-30-22(29)25-11-8-18(9-12-25)24-20(27)14-19-21(28)23-10-13-26(19)15-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 1.42, 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-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).