[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C22H22BrClN2O4 — CID 27893749

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C22H22BrClN2O4/c23-17-5-1-2-6-18(17)26-19(27)13-25-20(28)14-30-21(29)22(11-3-4-12-22)15-7-9-16(24)10-8-15/h1-2,5-10H,3-4,11-14H2,(H,25,28)(H,26,27)
InChIKeyJJTCAUMEFJXGHQ-UHFFFAOYSA-N
MW493.79 g/mol
LogP4.21
Rot. Bonds7

About [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 27893749) has the molecular formula C22H22BrClN2O4 and a molecular weight of 493.79 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID27893749
Molecular FormulaC22H22BrClN2O4
Molecular Weight493.79 g/mol
Exact Mass492.05
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C22H22BrClN2O4/c23-17-5-1-2-6-18(17)26-19(27)13-25-20(28)14-30-21(29)22(11-3-4-12-22)15-7-9-16(24)10-8-15/h1-2,5-10H,3-4,11-14H2,(H,25,28)(H,26,27)
InChIKeyJJTCAUMEFJXGHQ-UHFFFAOYSA-N
XLogP4.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.79
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353566
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 46531351
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589580
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8807699
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611557
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811769
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7604734
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661544

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 27893749) is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is JJTCAUMEFJXGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O4/c23-17-5-1-2-6-18(17)26-19(27)13-25-20(28)14-30-21(29)22(11-3-4-12-22)15-7-9-16(24)10-8-15/h1-2,5-10H,3-4,11-14H2,(H,25,28)(H,26,27).
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 493.79 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 27893749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).