[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

C22H26N2O6 — CID 7261645

IUPAC[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C22H26N2O6/c1-15(30-22(26)16-4-9-19(27-2)20(14-16)28-3)21(25)23-17-5-7-18(8-6-17)24-10-12-29-13-11-24/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeySRPWGPUBLKQZMG-OAHLLOKOSA-N
MW414.46 g/mol
LogP2.72
Rot. Bonds7

About [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 7261645) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID7261645
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C22H26N2O6/c1-15(30-22(26)16-4-9-19(27-2)20(14-16)28-3)21(25)23-17-5-7-18(8-6-17)24-10-12-29-13-11-24/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeySRPWGPUBLKQZMG-OAHLLOKOSA-N
XLogP2.72
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetyl-2-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7990427
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(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
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913367
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 17482453
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42963448
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 42899760

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 7261645) is [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC.
What is the InChIKey of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is SRPWGPUBLKQZMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-15(30-22(26)16-4-9-19(27-2)20(14-16)28-3)21(25)23-17-5-7-18(8-6-17)24-10-12-29-13-11-24/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 414.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 7261645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).