[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

C21H28N2O4 — CID 4781473

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C21H28N2O4/c1-15-10-16(2)12-18(11-15)21(26)23-13-20(25)27-14-19(24)22-9-8-17-6-4-3-5-7-17/h6,10-12H,3-5,7-9,13-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyATVHIOWNFICUKH-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.58
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (PubChem CID 4781473) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
PubChem CID4781473
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C21H28N2O4/c1-15-10-16(2)12-18(11-15)21(26)23-13-20(25)27-14-19(24)22-9-8-17-6-4-3-5-7-17/h6,10-12H,3-5,7-9,13-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyATVHIOWNFICUKH-UHFFFAOYSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997425
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 29459999
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
[2-(carbamoylamino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2116853
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4,6-trimethylanilino)acetamide
CID 54811825
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2102964
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (CID 4781473) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The InChIKey is ATVHIOWNFICUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-10-16(2)12-18(11-15)21(26)23-13-20(25)27-14-19(24)22-9-8-17-6-4-3-5-7-17/h6,10-12H,3-5,7-9,13-14H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 4781473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).