[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H23ClN2O5 — CID 8646638

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN2O5/c1-21(2,3)29-20(27)24-16-10-8-14(9-11-16)19(26)28-13-18(25)23-12-15-6-4-5-7-17(15)22/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyLPEPYLFVBQAQLM-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.16
Rot. Bonds6

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646638) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646638
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN2O5/c1-21(2,3)29-20(27)24-16-10-8-14(9-11-16)19(26)28-13-18(25)23-12-15-6-4-5-7-17(15)22/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyLPEPYLFVBQAQLM-UHFFFAOYSA-N
XLogP4.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate 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-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580848
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 2417667
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428769
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646997
[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropyl] N-(4-chlorophenyl)carbamate
CID 139916496
methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962747
tert-butyl N-[6-[(2-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012243
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646798
methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 7585238

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646638) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is LPEPYLFVBQAQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-21(2,3)29-20(27)24-16-10-8-14(9-11-16)19(26)28-13-18(25)23-12-15-6-4-5-7-17(15)22/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 418.88 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).