[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate

C21H22ClNO3 — CID 8611135

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C21H22ClNO3/c1-15-17(22)10-7-11-18(15)23-19(24)14-26-20(25)21(12-5-6-13-21)16-8-3-2-4-9-16/h2-4,7-11H,5-6,12-14H2,1H3,(H,23,24)
InChIKeyZXVUDSAAPFNIMK-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.64
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 8611135) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
PubChem CID8611135
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C21H22ClNO3/c1-15-17(22)10-7-11-18(15)23-19(24)14-26-20(25)21(12-5-6-13-21)16-8-3-2-4-9-16/h2-4,7-11H,5-6,12-14H2,1H3,(H,23,24)
InChIKeyZXVUDSAAPFNIMK-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611350
[2-(2,6-diethylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611306
(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-dichloroanilino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 35990301
2-(1-aminocyclopentyl)-N-(3-chloro-2-methylphenyl)acetamide
CID 64686310
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 27893749
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 27097419
[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589580
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588492

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate (CID 8611135) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate is Cc1c(Cl)cccc1NC(=O)COC(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is ZXVUDSAAPFNIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-15-17(22)10-7-11-18(15)23-19(24)14-26-20(25)21(12-5-6-13-21)16-8-3-2-4-9-16/h2-4,7-11H,5-6,12-14H2,1H3,(H,23,24).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 8611135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).