N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide

C12H21N3O3 — CID 121016149

IUPACN-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
SMILESCCC1NC(=O)C(CCCCNC(C)=O)NC1=O
InChIInChI=1S/C12H21N3O3/c1-3-9-11(17)15-10(12(18)14-9)6-4-5-7-13-8(2)16/h9-10H,3-7H2,1-2H3,(H,13,16)(H,14,18)(H,15,17)
InChIKeyGKWZKDPWOVVAFN-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.31
Rot. Bonds6

About N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide

N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide (PubChem CID 121016149) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
PubChem CID121016149
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC NameN-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
SMILESCCC1NC(=O)C(CCCCNC(C)=O)NC1=O
InChIInChI=1S/C12H21N3O3/c1-3-9-11(17)15-10(12(18)14-9)6-4-5-7-13-8(2)16/h9-10H,3-7H2,1-2H3,(H,13,16)(H,14,18)(H,15,17)
InChIKeyGKWZKDPWOVVAFN-UHFFFAOYSA-N
XLogP-0.31
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propyl]acetamide
CID 99868106
N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
CID 46915156
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722
disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
CID 67252333
N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide
CID 11316984
(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
CID 38354665
(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
CID 160746646
N-[3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propyl]acetamide
CID 54514745
N-(3-acetamidopropyl)acetamide
CID 5147555
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479
N-pentadecylacetamide
CID 12009452
N-nonadecylacetamide
CID 54574805

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide?
The IUPAC name of N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide (CID 121016149) is N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide.
What is the SMILES notation for N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide?
The canonical SMILES for N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide is CCC1NC(=O)C(CCCCNC(C)=O)NC1=O.
What is the InChIKey of N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide?
The InChIKey is GKWZKDPWOVVAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-9-11(17)15-10(12(18)14-9)6-4-5-7-13-8(2)16/h9-10H,3-7H2,1-2H3,(H,13,16)(H,14,18)(H,15,17).
What are the key properties of N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide?
N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide has a molecular weight of 255.32 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide is sourced from PubChem (CID 121016149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).