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

C19H27N3O4 — CID 54813759

IUPACbutyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-2-3-11-26-18(24)12-16-19(25)21-9-10-22(16)17(23)14-20-13-15-7-5-4-6-8-15/h4-8,16,20H,2-3,9-14H2,1H3,(H,21,25)
InChIKeyJOMFIICPIATMBX-UHFFFAOYSA-N
MW361.44 g/mol
LogP0.84
Rot. Bonds9

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

butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54813759) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54813759
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebutyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-2-3-11-26-18(24)12-16-19(25)21-9-10-22(16)17(23)14-20-13-15-7-5-4-6-8-15/h4-8,16,20H,2-3,9-14H2,1H3,(H,21,25)
InChIKeyJOMFIICPIATMBX-UHFFFAOYSA-N
XLogP0.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54808784
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
CID 54828740
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54813759) is butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNCc1ccccc1.
What is the InChIKey of butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JOMFIICPIATMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-3-11-26-18(24)12-16-19(25)21-9-10-22(16)17(23)14-20-13-15-7-5-4-6-8-15/h4-8,16,20H,2-3,9-14H2,1H3,(H,21,25).
What are the key properties of butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 361.44 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54813759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).