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

C23H28ClN3O4 — CID 108918179

IUPACtert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)CCc1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-11-7-5-9-17(19)14-25-20(28)13-12-16-8-4-6-10-18(16)24/h4-11H,12-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyPNHRRNLTTMNLCW-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.05
Rot. Bonds8

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

tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918179) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918179
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Nametert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)CCc1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-11-7-5-9-17(19)14-25-20(28)13-12-16-8-4-6-10-18(16)24/h4-11H,12-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyPNHRRNLTTMNLCW-UHFFFAOYSA-N
XLogP4.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918187
tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917997
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-oxo-2-[[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918179) is tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)CCc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is PNHRRNLTTMNLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-11-7-5-9-17(19)14-25-20(28)13-12-16-8-4-6-10-18(16)24/h4-11H,12-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 445.95 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).