ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate

C20H27ClN4O3 — CID 78900591

IUPACethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)C1
InChIInChI=1S/C20H27ClN4O3/c1-3-28-20(27)23-16-6-4-10-24(13-16)14-19(26)25(11-5-9-22)17-7-8-18(21)15(2)12-17/h7-8,12,16H,3-6,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyMTFXZYMFCWLVMJ-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.11
Rot. Bonds7

About ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate

ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate (PubChem CID 78900591) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
PubChem CID78900591
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nameethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)C1
InChIInChI=1S/C20H27ClN4O3/c1-3-28-20(27)23-16-6-4-10-24(13-16)14-19(26)25(11-5-9-22)17-7-8-18(21)15(2)12-17/h7-8,12,16H,3-6,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyMTFXZYMFCWLVMJ-UHFFFAOYSA-N
XLogP3.11
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]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

2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 86928234
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
ethyl N-[1-[2-(2,4-dichloroanilino)-2-oxoethyl]piperidin-3-yl]carbamate
CID 78900590
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55578421
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24572034
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
ethyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-3-yl]carbamate
CID 111476618

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate (CID 78900591) is ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)C1.
What is the InChIKey of ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate?
The InChIKey is MTFXZYMFCWLVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-3-28-20(27)23-16-6-4-10-24(13-16)14-19(26)25(11-5-9-22)17-7-8-18(21)15(2)12-17/h7-8,12,16H,3-6,10-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate?
ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate has a molecular weight of 406.91 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 78900591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).