2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide

C23H27ClN4O3 — CID 78828151

IUPAC2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1
InChIInChI=1S/C23H27ClN4O3/c1-4-27(15-22(29)26-20-8-5-6-9-21(20)31-3)16-23(30)28(13-7-12-25)18-10-11-19(24)17(2)14-18/h5-6,8-11,14H,4,7,13,15-16H2,1-3H3,(H,26,29)
InChIKeyNCXPCNCIEGHKJD-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.86
Rot. Bonds10

About 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide

2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide (PubChem CID 78828151) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
PubChem CID78828151
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1
InChIInChI=1S/C23H27ClN4O3/c1-4-27(15-22(29)26-20-8-5-6-9-21(20)31-3)16-23(30)28(13-7-12-25)18-10-11-19(24)17(2)14-18/h5-6,8-11,14H,4,7,13,15-16H2,1-3H3,(H,26,29)
InChIKeyNCXPCNCIEGHKJD-UHFFFAOYSA-N
XLogP3.86
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide (CID 78828151) is 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide is CCN(CC(=O)Nc1ccccc1OC)CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
The InChIKey is NCXPCNCIEGHKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-4-27(15-22(29)26-20-8-5-6-9-21(20)31-3)16-23(30)28(13-7-12-25)18-10-11-19(24)17(2)14-18/h5-6,8-11,14H,4,7,13,15-16H2,1-3H3,(H,26,29).
What are the key properties of 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide has a molecular weight of 442.95 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 78828151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).