[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate

C21H21Cl2NO3 — CID 8611350

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)C2(c3ccccc3)CCCC2)c1Cl
InChIInChI=1S/C21H21Cl2NO3/c1-14-9-10-16(22)19(18(14)23)24-17(25)13-27-20(26)21(11-5-6-12-21)15-7-3-2-4-8-15/h2-4,7-10H,5-6,11-13H2,1H3,(H,24,25)
InChIKeyLTCKVZIGUSSJSE-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.30
Rot. Bonds5

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 8611350) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
PubChem CID8611350
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)C2(c3ccccc3)CCCC2)c1Cl
InChIInChI=1S/C21H21Cl2NO3/c1-14-9-10-16(22)19(18(14)23)24-17(25)13-27-20(26)21(11-5-6-12-21)15-7-3-2-4-8-15/h2-4,7-10H,5-6,11-13H2,1H3,(H,24,25)
InChIKeyLTCKVZIGUSSJSE-UHFFFAOYSA-N
XLogP5.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-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-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-(2,6-diethylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611306
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 35990301
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619150
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 27097419
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
2-(1-aminocyclohexyl)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 64683924
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate (CID 8611350) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate is Cc1ccc(Cl)c(NC(=O)COC(=O)C2(c3ccccc3)CCCC2)c1Cl.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is LTCKVZIGUSSJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-14-9-10-16(22)19(18(14)23)24-17(25)13-27-20(26)21(11-5-6-12-21)15-7-3-2-4-8-15/h2-4,7-10H,5-6,11-13H2,1H3,(H,24,25).
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 8611350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).