tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate

C20H22ClN3O4 — CID 108917112

IUPACtert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)28-19(27)22-12-17(25)23-15-8-5-9-16(11-15)24-18(26)13-6-4-7-14(21)10-13/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyDKWMOUDGHXAQNS-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917112) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
PubChem CID108917112
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Nametert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)28-19(27)22-12-17(25)23-15-8-5-9-16(11-15)24-18(26)13-6-4-7-14(21)10-13/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyDKWMOUDGHXAQNS-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-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917164
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 46879470
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
3-chloro-N-[3-(2,2-dimethylpropanoylamino)phenyl]benzamide
CID 17102477
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate (CID 108917112) is tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is DKWMOUDGHXAQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-20(2,3)28-19(27)22-12-17(25)23-15-8-5-9-16(11-15)24-18(26)13-6-4-7-14(21)10-13/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[(3-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-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).