[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

C22H26ClN2O4+ — CID 7769494

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O4/c1-16(18-6-8-20(23)9-7-18)24-21(26)15-29-22(27)19-4-2-17(3-5-19)14-25-10-12-28-13-11-25/h2-9,16H,10-15H2,1H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeyRNQUGQWQQGTGLN-INIZCTEOSA-O
MW417.91 g/mol
LogP1.79
Rot. Bonds7

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

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (PubChem CID 7769494) has the molecular formula C22H26ClN2O4+ and a molecular weight of 417.91 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
PubChem CID7769494
Molecular FormulaC22H26ClN2O4+
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O4/c1-16(18-6-8-20(23)9-7-18)24-21(26)15-29-22(27)19-4-2-17(3-5-19)14-25-10-12-28-13-11-25/h2-9,16H,10-15H2,1H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeyRNQUGQWQQGTGLN-INIZCTEOSA-O
XLogP1.79
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]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-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] furan-2-carboxylate
CID 7814639
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768496
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579596

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (CID 7769494) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is C[C@H](NC(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The InChIKey is RNQUGQWQQGTGLN-INIZCTEOSA-O. The full InChI is InChI=1S/C22H25ClN2O4/c1-16(18-6-8-20(23)9-7-18)24-21(26)15-29-22(27)19-4-2-17(3-5-19)14-25-10-12-28-13-11-25/h2-9,16H,10-15H2,1H3,(H,24,26)/p+1/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate has a molecular weight of 417.91 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is sourced from PubChem (CID 7769494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).