[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

C20H22ClN3O4 — CID 55405291

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-13(2)23-20(27)24-17-6-4-3-5-16(17)19(26)28-12-18(25)22-11-14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H2,23,24,27)
InChIKeyMAZABEPDBYQZEL-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.34
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 55405291) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID55405291
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-13(2)23-20(27)24-17-6-4-3-5-16(17)19(26)28-12-18(25)22-11-14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H2,23,24,27)
InChIKeyMAZABEPDBYQZEL-UHFFFAOYSA-N
XLogP3.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108946830
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
CID 17470932
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221116
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610260
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 2542711
2-phenoxyethyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610276
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2098297
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (CID 55405291) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is CC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is MAZABEPDBYQZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-13(2)23-20(27)24-17-6-4-3-5-16(17)19(26)28-12-18(25)22-11-14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H2,23,24,27).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 403.87 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 55405291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).