[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

C23H29N2O4+ — CID 7768834

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-19-6-4-5-17(2)22(19)24-21(26)16-29-23(27)20-9-7-18(8-10-20)15-25-11-13-28-14-12-25/h4-10H,3,11-16H2,1-2H3,(H,24,26)/p+1
InChIKeyKXRJCEVSRNAMGF-UHFFFAOYSA-O
MW397.50 g/mol
LogP1.77
Rot. Bonds7

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (PubChem CID 7768834) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
PubChem CID7768834
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-19-6-4-5-17(2)22(19)24-21(26)16-29-23(27)20-9-7-18(8-10-20)15-25-11-13-28-14-12-25/h4-10H,3,11-16H2,1-2H3,(H,24,26)/p+1
InChIKeyKXRJCEVSRNAMGF-UHFFFAOYSA-O
XLogP1.77
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate with MolForge

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313549
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768939
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768515
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768496

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (CID 7768834) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The InChIKey is KXRJCEVSRNAMGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-3-19-6-4-5-17(2)22(19)24-21(26)16-29-23(27)20-9-7-18(8-10-20)15-25-11-13-28-14-12-25/h4-10H,3,11-16H2,1-2H3,(H,24,26)/p+1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate has a molecular weight of 397.50 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is sourced from PubChem (CID 7768834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).