butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C27H34N4O5 — CID 54823128

IUPACbutyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C27H34N4O5/c1-3-4-15-36-25(33)17-23-26(34)28-13-14-31(23)19-24(32)29-22-12-8-11-21(16-22)27(35)30(2)18-20-9-6-5-7-10-20/h5-12,16,23H,3-4,13-15,17-19H2,1-2H3,(H,28,34)(H,29,32)
InChIKeyRIGNYCWSBPHQEN-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.43
Rot. Bonds11

About butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54823128) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54823128
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Namebutyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C27H34N4O5/c1-3-4-15-36-25(33)17-23-26(34)28-13-14-31(23)19-24(32)29-22-12-8-11-21(16-22)27(35)30(2)18-20-9-6-5-7-10-20/h5-12,16,23H,3-4,13-15,17-19H2,1-2H3,(H,28,34)(H,29,32)
InChIKeyRIGNYCWSBPHQEN-UHFFFAOYSA-N
XLogP2.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
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-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822314
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate
CID 54819832
propyl 2-[1-[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819731
propyl 2-[3-oxo-1-[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]piperazin-2-yl]acetate
CID 54819765

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54823128) is butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is RIGNYCWSBPHQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-4-15-36-25(33)17-23-26(34)28-13-14-31(23)19-24(32)29-22-12-8-11-21(16-22)27(35)30(2)18-20-9-6-5-7-10-20/h5-12,16,23H,3-4,13-15,17-19H2,1-2H3,(H,28,34)(H,29,32).
What are the key properties of butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 494.59 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54823128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).