ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate

C22H28N4O5 — CID 24730591

IUPACethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)NCc2ccco2)C(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C22H28N4O5/c1-2-30-20(27)16-25-10-11-26(22(29)24-14-18-9-6-12-31-18)19(15-25)21(28)23-13-17-7-4-3-5-8-17/h3-9,12,19H,2,10-11,13-16H2,1H3,(H,23,28)(H,24,29)
InChIKeyLJLLPCHLFBINJN-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.35
Rot. Bonds8

About ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate

ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate (PubChem CID 24730591) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate
PubChem CID24730591
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)NCc2ccco2)C(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C22H28N4O5/c1-2-30-20(27)16-25-10-11-26(22(29)24-14-18-9-6-12-31-18)19(15-25)21(28)23-13-17-7-4-3-5-8-17/h3-9,12,19H,2,10-11,13-16H2,1H3,(H,23,28)(H,24,29)
InChIKeyLJLLPCHLFBINJN-UHFFFAOYSA-N
XLogP1.35
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-benzyl-3-N-(furan-2-ylmethyl)-5-phenylpiperidine-1,3-dicarboxamide
CID 46065319
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
ethyl (3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 26496028
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
ethyl 4-[[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1H-pyrrole-2-carboxylate
CID 71852377
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
1-benzyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 43921227
ethyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8772796
(2R)-N-(furan-2-ylmethyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 95148543
ethyl 4-[4-(furan-2-ylmethylcarbamoyl)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 109147778
4-N-(furan-2-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109147749
(2S)-1-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 7101882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate (CID 24730591) is ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)NCc2ccco2)C(C(=O)NCc2ccccc2)C1.
What is the InChIKey of ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate?
The InChIKey is LJLLPCHLFBINJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-2-30-20(27)16-25-10-11-26(22(29)24-14-18-9-6-12-31-18)19(15-25)21(28)23-13-17-7-4-3-5-8-17/h3-9,12,19H,2,10-11,13-16H2,1H3,(H,23,28)(H,24,29).
What are the key properties of ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate?
ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate has a molecular weight of 428.49 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzylcarbamoyl)-4-(furan-2-ylmethylcarbamoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 24730591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).