butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C22H32N4O6 — CID 54822729

IUPACbutyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C22H32N4O6/c1-3-4-11-32-20(28)14-18-22(30)23-8-10-26(18)15-19(27)25-17-7-5-6-16(13-17)21(29)24-9-12-31-2/h5-7,13,18H,3-4,8-12,14-15H2,1-2H3,(H,23,30)(H,24,29)(H,25,27)
InChIKeyWJXBZCMAIIGAKF-UHFFFAOYSA-N
MW448.52 g/mol
LogP0.54
Rot. Bonds12

About butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54822729) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54822729
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Namebutyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C22H32N4O6/c1-3-4-11-32-20(28)14-18-22(30)23-8-10-26(18)15-19(27)25-17-7-5-6-16(13-17)21(29)24-9-12-31-2/h5-7,13,18H,3-4,8-12,14-15H2,1-2H3,(H,23,30)(H,24,29)(H,25,27)
InChIKeyWJXBZCMAIIGAKF-UHFFFAOYSA-N
XLogP0.54
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823094
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823128
propyl 2-[1-[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819731
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
propyl 2-[3-oxo-1-[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]piperazin-2-yl]acetate
CID 54819765
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate
CID 54819832
2-methylpropyl 2-[1-[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824984
propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54836037

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54822729) is butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)NCCOC)c1.
What is the InChIKey of butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WJXBZCMAIIGAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-3-4-11-32-20(28)14-18-22(30)23-8-10-26(18)15-19(27)25-17-7-5-6-16(13-17)21(29)24-9-12-31-2/h5-7,13,18H,3-4,8-12,14-15H2,1-2H3,(H,23,30)(H,24,29)(H,25,27).
What are the key properties of butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 448.52 g/mol, XLogP of 0.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54822729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).