[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

C24H31N2O4+ — CID 7768515

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1C
InChIInChI=1S/C24H30N2O4/c1-17-4-7-22(14-18(17)2)19(3)25-23(27)16-30-24(28)21-8-5-20(6-9-21)15-26-10-12-29-13-11-26/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,25,27)/p+1/t19-/m1/s1
InChIKeyHRKVBFWMBZZGCY-LJQANCHMSA-O
MW411.52 g/mol
LogP1.75
Rot. Bonds7

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (PubChem CID 7768515) has the molecular formula C24H31N2O4+ and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
PubChem CID7768515
Molecular FormulaC24H31N2O4+
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1C
InChIInChI=1S/C24H30N2O4/c1-17-4-7-22(14-18(17)2)19(3)25-23(27)16-30-24(28)21-8-5-20(6-9-21)15-26-10-12-29-13-11-26/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,25,27)/p+1/t19-/m1/s1
InChIKeyHRKVBFWMBZZGCY-LJQANCHMSA-O
XLogP1.75
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7769494
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768834
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768939
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904361
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (CID 7768515) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The InChIKey is HRKVBFWMBZZGCY-LJQANCHMSA-O. The full InChI is InChI=1S/C24H30N2O4/c1-17-4-7-22(14-18(17)2)19(3)25-23(27)16-30-24(28)21-8-5-20(6-9-21)15-26-10-12-29-13-11-26/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,25,27)/p+1/t19-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate has a molecular weight of 411.52 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is sourced from PubChem (CID 7768515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).