[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate

C22H25N3O5 — CID 7376547

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H25N3O5/c1-15(30-22(28)17-4-3-5-19(14-17)23-16(2)26)21(27)24-18-6-8-20(9-7-18)25-10-12-29-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyRCTNORLPJNADLR-HNNXBMFYSA-N
MW411.46 g/mol
LogP2.67
Rot. Bonds6

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate (PubChem CID 7376547) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
PubChem CID7376547
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H25N3O5/c1-15(30-22(28)17-4-3-5-19(14-17)23-16(2)26)21(27)24-18-6-8-20(9-7-18)25-10-12-29-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyRCTNORLPJNADLR-HNNXBMFYSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
methyl 3-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7989999
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(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-chloroquinoline-6-carboxylate
CID 55999040
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate (CID 7376547) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The InChIKey is RCTNORLPJNADLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(30-22(28)17-4-3-5-19(14-17)23-16(2)26)21(27)24-18-6-8-20(9-7-18)25-10-12-29-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate has a molecular weight of 411.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 7376547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).