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

C24H36N4O5 — CID 54840999

IUPACbutyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)N2CCNC(=O)C2CC(=O)OCCCC)c1
InChIInChI=1S/C24H36N4O5/c1-3-5-7-11-21(29)27-19-10-8-9-18(15-19)26-17-22(30)28-13-12-25-24(32)20(28)16-23(31)33-14-6-4-2/h8-10,15,20,26H,3-7,11-14,16-17H2,1-2H3,(H,25,32)(H,27,29)
InChIKeyGOPMRMAHXQYIOJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.68
Rot. Bonds13

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

butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54840999) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54840999
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Namebutyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)N2CCNC(=O)C2CC(=O)OCCCC)c1
InChIInChI=1S/C24H36N4O5/c1-3-5-7-11-21(29)27-19-10-8-9-18(15-19)26-17-22(30)28-13-12-25-24(32)20(28)16-23(31)33-14-6-4-2/h8-10,15,20,26H,3-7,11-14,16-17H2,1-2H3,(H,25,32)(H,27,29)
InChIKeyGOPMRMAHXQYIOJ-UHFFFAOYSA-N
XLogP2.68
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.68
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-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54837924
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-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54842995
propyl 2-[1-[2-[3-(furan-2-carbonylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54843567
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-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
CID 54837067
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-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54840999) is butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCC(=O)Nc1cccc(NCC(=O)N2CCNC(=O)C2CC(=O)OCCCC)c1.
What is the InChIKey of butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is GOPMRMAHXQYIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-3-5-7-11-21(29)27-19-10-8-9-18(15-19)26-17-22(30)28-13-12-25-24(32)20(28)16-23(31)33-14-6-4-2/h8-10,15,20,26H,3-7,11-14,16-17H2,1-2H3,(H,25,32)(H,27,29).
What are the key properties of butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 460.58 g/mol, XLogP of 2.68, 13 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-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54840999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).