(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate

C18H20N2O3 — CID 18122285

IUPAC(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
SMILESCCC(OC(=O)c1ccccc1NC)C(=O)Nc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-3-16(17(21)20-13-9-5-4-6-10-13)23-18(22)14-11-7-8-12-15(14)19-2/h4-12,16,19H,3H2,1-2H3,(H,20,21)
InChIKeyTXODLACUBLSTFF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.30
Rot. Bonds6

About (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate

(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate (PubChem CID 18122285) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
PubChem CID18122285
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
SMILESCCC(OC(=O)c1ccccc1NC)C(=O)Nc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-3-16(17(21)20-13-9-5-4-6-10-13)23-18(22)14-11-7-8-12-15(14)19-2/h4-12,16,19H,3H2,1-2H3,(H,20,21)
InChIKeyTXODLACUBLSTFF-UHFFFAOYSA-N
XLogP3.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
CID 18122176
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
CID 18122281
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7670970
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972231
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
(1-anilino-1-oxobutan-2-yl) 2-(2-phenylphenyl)acetate
CID 141461347
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
phosphanyl 2-(methylamino)benzoate
CID 174258583
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate (CID 18122285) is (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate.
What is the SMILES notation for (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate is CCC(OC(=O)c1ccccc1NC)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate?
The InChIKey is TXODLACUBLSTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-16(17(21)20-13-9-5-4-6-10-13)23-18(22)14-11-7-8-12-15(14)19-2/h4-12,16,19H,3H2,1-2H3,(H,20,21).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate?
(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate is sourced from PubChem (CID 18122285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).