ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate

C22H30N2O4 — CID 113116860

IUPACethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(CCC1=CCCCC1)C(C)=O
InChIInChI=1S/C22H30N2O4/c1-3-28-22(27)19-11-7-8-12-20(19)23-21(26)14-16-24(17(2)25)15-13-18-9-5-4-6-10-18/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,23,26)
InChIKeyLDWYVRXGBZFVQQ-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.93
Rot. Bonds9

About ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate

ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate (PubChem CID 113116860) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
PubChem CID113116860
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(CCC1=CCCCC1)C(C)=O
InChIInChI=1S/C22H30N2O4/c1-3-28-22(27)19-11-7-8-12-20(19)23-21(26)14-16-24(17(2)25)15-13-18-9-5-4-6-10-18/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,23,26)
InChIKeyLDWYVRXGBZFVQQ-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118881
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,3-dichlorophenyl)propanamide
CID 113116857
ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109014793
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,6-dichlorophenyl)propanamide
CID 113116856
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
CID 113125489
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113116811
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
CID 63563667
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116736
ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
CID 113126113
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate (CID 113116860) is ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN(CCC1=CCCCC1)C(C)=O.
What is the InChIKey of ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate?
The InChIKey is LDWYVRXGBZFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-3-28-22(27)19-11-7-8-12-20(19)23-21(26)14-16-24(17(2)25)15-13-18-9-5-4-6-10-18/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate?
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate has a molecular weight of 386.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 113116860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).