[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate

C21H28N2O4 — CID 42901173

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)NC(=O)NCCC1=CCCCC1)c1ccccc1
InChIInChI=1S/C21H28N2O4/c1-2-18(17-11-7-4-8-12-17)20(25)27-15-19(24)23-21(26)22-14-13-16-9-5-3-6-10-16/h4,7-9,11-12,18H,2-3,5-6,10,13-15H2,1H3,(H2,22,23,24,26)
InChIKeyBXVMBGGUXIPVCS-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.44
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 42901173) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate
PubChem CID42901173
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)NC(=O)NCCC1=CCCCC1)c1ccccc1
InChIInChI=1S/C21H28N2O4/c1-2-18(17-11-7-4-8-12-17)20(25)27-15-19(24)23-21(26)22-14-13-16-9-5-3-6-10-16/h4,7-9,11-12,18H,2-3,5-6,10,13-15H2,1H3,(H2,22,23,24,26)
InChIKeyBXVMBGGUXIPVCS-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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

trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylethylamino)propanamide
CID 109014640
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960087
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519879
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852080
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811570
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate (CID 42901173) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)NC(=O)NCCC1=CCCCC1)c1ccccc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is BXVMBGGUXIPVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-18(17-11-7-4-8-12-17)20(25)27-15-19(24)23-21(26)22-14-13-16-9-5-3-6-10-16/h4,7-9,11-12,18H,2-3,5-6,10,13-15H2,1H3,(H2,22,23,24,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 372.47 g/mol, XLogP of 3.44, 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)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 42901173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).