[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

C23H28N2O4 — CID 29324452

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIInChI=1S/C23H28N2O4/c1-15-13-16(2)21(17(3)14-15)23(27)29-18(4)22(26)24-19-5-7-20(8-6-19)25-9-11-28-12-10-25/h5-8,13-14,18H,9-12H2,1-4H3,(H,24,26)/t18-/m0/s1
InChIKeyRSQGNCHAOLSCCI-SFHVURJKSA-N
MW396.49 g/mol
LogP3.63
Rot. Bonds5

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 29324452) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID29324452
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIInChI=1S/C23H28N2O4/c1-15-13-16(2)21(17(3)14-15)23(27)29-18(4)22(26)24-19-5-7-20(8-6-19)25-9-11-28-12-10-25/h5-8,13-14,18H,9-12H2,1-4H3,(H,24,26)/t18-/m0/s1
InChIKeyRSQGNCHAOLSCCI-SFHVURJKSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259049
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7259407

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (CID 29324452) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is RSQGNCHAOLSCCI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-13-16(2)21(17(3)14-15)23(27)29-18(4)22(26)24-19-5-7-20(8-6-19)25-9-11-28-12-10-25/h5-8,13-14,18H,9-12H2,1-4H3,(H,24,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 396.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 29324452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).