1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid

C16H20BrNO3 — CID 81287082

IUPAC1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C16H20BrNO3/c1-2-11-9-12(17)5-6-13(11)18-14(19)10-16(15(20)21)7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyKWWVVSLFSPJFEA-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.99
Rot. Bonds5

About 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 81287082) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID81287082
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C16H20BrNO3/c1-2-11-9-12(17)5-6-13(11)18-14(19)10-16(15(20)21)7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyKWWVVSLFSPJFEA-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108591
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
N-(4-bromo-2-ethylphenyl)-3-propylpiperidine-3-carboxamide
CID 81287911
1-[2-(4-bromo-2,6-difluoroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 65467559
2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570178
1-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535569
1-[2-(3-acetamido-2,4-dimethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 56816659
N-(4-bromo-2-ethylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107033074
1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107596796
N-(4-bromo-2-ethylphenyl)-3-(ethylamino)propanamide
CID 81291962

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 81287082) is 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid is CCc1cc(Br)ccc1NC(=O)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is KWWVVSLFSPJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-11-9-12(17)5-6-13(11)18-14(19)10-16(15(20)21)7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81287082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).