[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

C24H31N2O4+ — CID 7768633

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O4/c1-3-22(20-8-4-18(2)5-9-20)25-23(27)17-30-24(28)21-10-6-19(7-11-21)16-26-12-14-29-15-13-26/h4-11,22H,3,12-17H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyMOCYMMBVZRZCHH-QFIPXVFZSA-O
MW411.52 g/mol
LogP1.83
Rot. Bonds8

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (PubChem CID 7768633) has the molecular formula C24H31N2O4+ and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
PubChem CID7768633
Molecular FormulaC24H31N2O4+
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O4/c1-3-22(20-8-4-18(2)5-9-20)25-23(27)17-30-24(28)21-10-6-19(7-11-21)16-26-12-14-29-15-13-26/h4-11,22H,3,12-17H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyMOCYMMBVZRZCHH-QFIPXVFZSA-O
XLogP1.83
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768515
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7769494
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985503
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715119
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 9271718
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204101
[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-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (CID 7768633) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is CC[C@H](NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The InChIKey is MOCYMMBVZRZCHH-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H30N2O4/c1-3-22(20-8-4-18(2)5-9-20)25-23(27)17-30-24(28)21-10-6-19(7-11-21)16-26-12-14-29-15-13-26/h4-11,22H,3,12-17H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate has a molecular weight of 411.52 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is sourced from PubChem (CID 7768633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).