[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

C20H22ClN3O4 — CID 46610007

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1NC(=O)NC(C)C
InChIInChI=1S/C20H22ClN3O4/c1-12(2)22-20(27)24-17-9-5-4-7-14(17)19(26)28-11-18(25)23-16-10-6-8-15(21)13(16)3/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,27)
InChIKeyFHFUBCIULVQBPU-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.97
Rot. Bonds6

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 46610007) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID46610007
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1NC(=O)NC(C)C
InChIInChI=1S/C20H22ClN3O4/c1-12(2)22-20(27)24-17-9-5-4-7-14(17)19(26)28-11-18(25)23-16-10-6-8-15(21)13(16)3/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,27)
InChIKeyFHFUBCIULVQBPU-UHFFFAOYSA-N
XLogP3.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)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-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229184
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405291
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3395817
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
CID 17470932
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (CID 46610007) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1NC(=O)NC(C)C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is FHFUBCIULVQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-12(2)22-20(27)24-17-9-5-4-7-14(17)19(26)28-11-18(25)23-16-10-6-8-15(21)13(16)3/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,27).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 403.87 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 46610007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).