ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate

C19H23NO4 — CID 21463240

IUPACethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C1=C(C(=O)c2ccccc2)CCCC1
InChIInChI=1S/C19H23NO4/c1-3-24-17(21)13-20(2)19(23)16-12-8-7-11-15(16)18(22)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3
InChIKeyDQYAKBQWWAISAA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate

ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate (PubChem CID 21463240) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate
PubChem CID21463240
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C1=C(C(=O)c2ccccc2)CCCC1
InChIInChI=1S/C19H23NO4/c1-3-24-17(21)13-20(2)19(23)16-12-8-7-11-15(16)18(22)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3
InChIKeyDQYAKBQWWAISAA-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54785078
ethyl 2-[[2-(4-fluorobenzoyl)benzoyl]-methylamino]acetate
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CID 60584835
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
CID 54785112
2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821
ethyl 2-[[2-[benzoyl(methyl)amino]acetyl]amino]acetate
CID 47257628
ethyl 2-[benzoyl(chloro)amino]acetate
CID 121217750
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
ethyl 2-[(2-bromobenzoyl)-methylamino]acetate
CID 54982790
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
ethyl 2-[methyl(pyridazine-4-carbonyl)amino]acetate
CID 112701078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate (CID 21463240) is ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)C1=C(C(=O)c2ccccc2)CCCC1.
What is the InChIKey of ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate?
The InChIKey is DQYAKBQWWAISAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-24-17(21)13-20(2)19(23)16-12-8-7-11-15(16)18(22)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3.
What are the key properties of ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate?
ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate has a molecular weight of 329.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate is sourced from PubChem (CID 21463240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).