[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C22H21ClN2O4 — CID 8642753

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-15-3-6-19(7-4-15)25(10-2-9-24)21(26)14-29-22(27)17-11-16-12-18(23)5-8-20(16)28-13-17/h3-8,12,17H,2,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyWHIJFSUTWJFPFT-QGZVFWFLSA-N
MW412.87 g/mol
LogP3.69
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8642753) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8642753
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-15-3-6-19(7-4-15)25(10-2-9-24)21(26)14-29-22(27)17-11-16-12-18(23)5-8-20(16)28-13-17/h3-8,12,17H,2,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyWHIJFSUTWJFPFT-QGZVFWFLSA-N
XLogP3.69
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate 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-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638794
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648208
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644018
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647494
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750831
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621453
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8642753) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is WHIJFSUTWJFPFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-15-3-6-19(7-4-15)25(10-2-9-24)21(26)14-29-22(27)17-11-16-12-18(23)5-8-20(16)28-13-17/h3-8,12,17H,2,10-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8642753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).