methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate

C19H21NO4 — CID 26548597

IUPACmethyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C19H21NO4/c1-12-8-9-13(2)17(10-12)20-18(21)14(3)24-16-7-5-6-15(11-16)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyBJFUVXRSFLOUSQ-AWEZNQCLSA-N
MW327.38 g/mol
LogP3.50
Rot. Bonds5

About methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate

methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 26548597) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID26548597
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C19H21NO4/c1-12-8-9-13(2)17(10-12)20-18(21)14(3)24-16-7-5-6-15(11-16)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyBJFUVXRSFLOUSQ-AWEZNQCLSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 719385
ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890418
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003263
(2R)-2-(3-methylphenoxy)-N-(2-methylphenyl)propanamide
CID 7028027
N-(2,4-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 4931062
methyl N-[4-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
CID 94537725
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate (CID 26548597) is methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is BJFUVXRSFLOUSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-8-9-13(2)17(10-12)20-18(21)14(3)24-16-7-5-6-15(11-16)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1.
What are the key properties of methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate?
methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 327.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 26548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).