tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate

C20H22ClN3O4 — CID 108916913

IUPACtert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)28-19(27)22-12-17(25)23-13-8-10-14(11-9-13)24-18(26)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyPYVOKUOFUAZOFR-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108916913) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
PubChem CID108916913
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Nametert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)28-19(27)22-12-17(25)23-13-8-10-14(11-9-13)24-18(26)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyPYVOKUOFUAZOFR-UHFFFAOYSA-N
XLogP4.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
2-chloro-N-[2-(3,4-dimethylanilino)-2-oxoethyl]benzamide
CID 18891735
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate (CID 108916913) is tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is PYVOKUOFUAZOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-20(2,3)28-19(27)22-12-17(25)23-13-8-10-14(11-9-13)24-18(26)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 403.87 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).