tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate

C23H28ClN3O5 — CID 108917155

IUPACtert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CCCOc2ccccc2Cl)c1
InChIInChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-15-21(29)27-17-9-6-8-16(14-17)26-20(28)12-7-13-31-19-11-5-4-10-18(19)24/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyKQBYLCKBDFOCAA-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917155) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
PubChem CID108917155
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Nametert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CCCOc2ccccc2Cl)c1
InChIInChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-15-21(29)27-17-9-6-8-16(14-17)26-20(28)12-7-13-31-19-11-5-4-10-18(19)24/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyKQBYLCKBDFOCAA-UHFFFAOYSA-N
XLogP4.60
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917622
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
CID 108917353
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916913
3-(2-chlorophenoxy)-N-(3-methoxyphenyl)propanamide
CID 39087786
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate (CID 108917155) is tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CCCOc2ccccc2Cl)c1.
What is the InChIKey of tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate?
The InChIKey is KQBYLCKBDFOCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-15-21(29)27-17-9-6-8-16(14-17)26-20(28)12-7-13-31-19-11-5-4-10-18(19)24/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).