tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate

C22H26ClN3O4 — CID 108917038

IUPACtert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClN3O4/c1-22(2,3)30-21(29)24-14-20(28)26-18-10-8-17(9-11-18)25-19(27)12-7-15-5-4-6-16(23)13-15/h4-6,8-11,13H,7,12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyUKYSXTIJABVTQS-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917038) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
PubChem CID108917038
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Nametert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClN3O4/c1-22(2,3)30-21(29)24-14-20(28)26-18-10-8-17(9-11-18)25-19(27)12-7-15-5-4-6-16(23)13-15/h4-6,8-11,13H,7,12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyUKYSXTIJABVTQS-UHFFFAOYSA-N
XLogP4.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917788
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
N-(4-bromophenyl)-3-(3-chlorophenyl)propanamide
CID 1407353
methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate (CID 108917038) is tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCc2cccc(Cl)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate?
The InChIKey is UKYSXTIJABVTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-22(2,3)30-21(29)24-14-20(28)26-18-10-8-17(9-11-18)25-19(27)12-7-15-5-4-6-16(23)13-15/h4-6,8-11,13H,7,12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate has a molecular weight of 431.92 g/mol, XLogP of 4.37, 7 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-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).