[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate

C19H19NO4 — CID 6915148

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C19H19NO4/c1-12-6-4-8-16(10-12)19(23)24-14(3)18(22)20-17-9-5-7-15(11-17)13(2)21/h4-11,14H,1-3H3,(H,20,22)
InChIKeyCSZPQQVZJVRVNF-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.38
Rot. Bonds5

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate (PubChem CID 6915148) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
PubChem CID6915148
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C19H19NO4/c1-12-6-4-8-16(10-12)19(23)24-14(3)18(22)20-17-9-5-7-15(11-17)13(2)21/h4-11,14H,1-3H3,(H,20,22)
InChIKeyCSZPQQVZJVRVNF-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512753
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate (CID 6915148) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(C)c2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
The InChIKey is CSZPQQVZJVRVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-6-4-8-16(10-12)19(23)24-14(3)18(22)20-17-9-5-7-15(11-17)13(2)21/h4-11,14H,1-3H3,(H,20,22).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 6915148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).