[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

C17H18N2O3 — CID 23773852

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C17H18N2O3/c1-11-5-3-4-6-15(11)19-16(20)12(2)22-17(21)13-7-9-14(18)10-8-13/h3-10,12H,18H2,1-2H3,(H,19,20)
InChIKeyOMEKCJYICVNOKH-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.76
Rot. Bonds4

About [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 23773852) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID23773852
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C17H18N2O3/c1-11-5-3-4-6-15(11)19-16(20)12(2)22-17(21)13-7-9-14(18)10-8-13/h3-10,12H,18H2,1-2H3,(H,19,20)
InChIKeyOMEKCJYICVNOKH-UHFFFAOYSA-N
XLogP2.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23971950
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 4-aminobenzoate
CID 23999801
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123221
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709757

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 23773852) is [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate is Cc1ccccc1NC(=O)C(C)OC(=O)c1ccc(N)cc1.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is OMEKCJYICVNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-5-3-4-6-15(11)19-16(20)12(2)22-17(21)13-7-9-14(18)10-8-13/h3-10,12H,18H2,1-2H3,(H,19,20).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 23773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).