dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate

C25H45N3O4 — CID 54856126

IUPACdodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)C1CCCC(C)N1
InChIInChI=1S/C25H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-18-32-23(29)19-22-24(30)26-16-17-28(22)25(31)21-15-13-14-20(2)27-21/h20-22,27H,3-19H2,1-2H3,(H,26,30)
InChIKeyGNVQFOCRVYSBMT-UHFFFAOYSA-N
MW451.65 g/mol
LogP3.70
Rot. Bonds14

About dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 54856126) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID54856126
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Namedodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)C1CCCC(C)N1
InChIInChI=1S/C25H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-18-32-23(29)19-22-24(30)26-16-17-28(22)25(31)21-15-13-14-20(2)27-21/h20-22,27H,3-19H2,1-2H3,(H,26,30)
InChIKeyGNVQFOCRVYSBMT-UHFFFAOYSA-N
XLogP3.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.70
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

decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
CID 17093833
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 54856126) is dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)C1CCCC(C)N1.
What is the InChIKey of dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is GNVQFOCRVYSBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-18-32-23(29)19-22-24(30)26-16-17-28(22)25(31)21-15-13-14-20(2)27-21/h20-22,27H,3-19H2,1-2H3,(H,26,30).
What are the key properties of dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 451.65 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-(6-methylpiperidine-2-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54856126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).