butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate

C21H30N4O5 — CID 54837924

IUPACbutyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCC)c1
InChIInChI=1S/C21H30N4O5/c1-3-5-11-30-19(27)13-17-21(29)23-9-10-25(17)18(26)14-24-16-8-6-7-15(12-16)20(28)22-4-2/h6-8,12,17,24H,3-5,9-11,13-14H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyJMSUDLNIVMNBFS-UHFFFAOYSA-N
MW418.49 g/mol
LogP0.91
Rot. Bonds10

About butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54837924) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54837924
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Namebutyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCC)c1
InChIInChI=1S/C21H30N4O5/c1-3-5-11-30-19(27)13-17-21(29)23-9-10-25(17)18(26)14-24-16-8-6-7-15(12-16)20(28)22-4-2/h6-8,12,17,24H,3-5,9-11,13-14H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyJMSUDLNIVMNBFS-UHFFFAOYSA-N
XLogP0.91
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54842995
butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
CID 54837067
propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54836037
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54837924) is butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCC)c1.
What is the InChIKey of butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JMSUDLNIVMNBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-3-5-11-30-19(27)13-17-21(29)23-9-10-25(17)18(26)14-24-16-8-6-7-15(12-16)20(28)22-4-2/h6-8,12,17,24H,3-5,9-11,13-14H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 418.49 g/mol, XLogP of 0.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54837924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).