[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

C22H27NO5 — CID 7194602

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C22H27NO5/c1-15(2)14-27-19-12-11-17(13-20(19)26-5)22(25)28-16(3)21(24)23(4)18-9-7-6-8-10-18/h6-13,15-16H,14H2,1-5H3/t16-/m1/s1
InChIKeyAPOWCKTWHZOMTG-MRXNPFEDSA-N
MW385.46 g/mol
LogP3.94
Rot. Bonds8

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194602) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194602
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C22H27NO5/c1-15(2)14-27-19-12-11-17(13-20(19)26-5)22(25)28-16(3)21(24)23(4)18-9-7-6-8-10-18/h6-13,15-16H,14H2,1-5H3/t16-/m1/s1
InChIKeyAPOWCKTWHZOMTG-MRXNPFEDSA-N
XLogP3.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991651
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7704107
[2-(N-methylanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501259

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194602) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)ccc1OCC(C)C.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is APOWCKTWHZOMTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15(2)14-27-19-12-11-17(13-20(19)26-5)22(25)28-16(3)21(24)23(4)18-9-7-6-8-10-18/h6-13,15-16H,14H2,1-5H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).