[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate

C22H26N2O4 — CID 7261537

IUPAC[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15-12-16(2)14-18(13-15)22(26)28-17(3)21(25)23-19-4-6-20(7-5-19)24-8-10-27-11-9-24/h4-7,12-14,17H,8-11H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyJDJMVSYHVXBENB-QGZVFWFLSA-N
MW382.46 g/mol
LogP3.32
Rot. Bonds5

About [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate (PubChem CID 7261537) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
PubChem CID7261537
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15-12-16(2)14-18(13-15)22(26)28-17(3)21(25)23-19-4-6-20(7-5-19)24-8-10-27-11-9-24/h4-7,12-14,17H,8-11H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyJDJMVSYHVXBENB-QGZVFWFLSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324452
[(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
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 42899760
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
[(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] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The IUPAC name of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate (CID 7261537) is [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The InChIKey is JDJMVSYHVXBENB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-12-16(2)14-18(13-15)22(26)28-17(3)21(25)23-19-4-6-20(7-5-19)24-8-10-27-11-9-24/h4-7,12-14,17H,8-11H2,1-3H3,(H,23,25)/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate has a molecular weight of 382.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate is sourced from PubChem (CID 7261537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).