tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C24H31N3O5 — CID 108917947

IUPACtert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(OCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H31N3O5/c1-16-10-11-20(17(2)12-16)31-15-22(29)25-13-18-8-6-7-9-19(18)27-21(28)14-26-23(30)32-24(3,4)5/h6-12H,13-15H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyKBYOUZDOSCZKNA-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917947) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917947
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(OCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H31N3O5/c1-16-10-11-20(17(2)12-16)31-15-22(29)25-13-18-8-6-7-9-19(18)27-21(28)14-26-23(30)32-24(3,4)5/h6-12H,13-15H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyKBYOUZDOSCZKNA-UHFFFAOYSA-N
XLogP3.46
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105
tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917997
tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920873
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-oxo-2-[[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918008
tert-butyl N-[2-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917549
tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920877
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918179
tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917947) is tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate is Cc1ccc(OCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is KBYOUZDOSCZKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16-10-11-20(17(2)12-16)31-15-22(29)25-13-18-8-6-7-9-19(18)27-21(28)14-26-23(30)32-24(3,4)5/h6-12H,13-15H2,1-5H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).