[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C18H18FNO3 — CID 40722597

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccccc2C)cc1F
InChIInChI=1S/C18H18FNO3/c1-12-5-3-4-6-15(12)10-20-17(21)11-23-18(22)14-8-7-13(2)16(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyVIQHCZIKMXVRFQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.92
Rot. Bonds5

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 40722597) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID40722597
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccccc2C)cc1F
InChIInChI=1S/C18H18FNO3/c1-12-5-3-4-6-15(12)10-20-17(21)11-23-18(22)14-8-7-13(2)16(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyVIQHCZIKMXVRFQ-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398744
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
CID 9386992
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290698
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387139

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 40722597) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2ccccc2C)cc1F.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is VIQHCZIKMXVRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-5-3-4-6-15(12)10-20-17(21)11-23-18(22)14-8-7-13(2)16(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 315.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 40722597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).