2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid

C17H23NO3 — CID 932889

IUPAC2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-12-5-6-14(13(2)9-12)18-15(19)10-17(11-16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPSSAKPVVASHYAK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 932889) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID932889
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-12-5-6-14(13(2)9-12)18-15(19)10-17(11-16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPSSAKPVVASHYAK-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid (CID 932889) is 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid is Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)c(C)c1.
What is the InChIKey of 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is PSSAKPVVASHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-5-6-14(13(2)9-12)18-15(19)10-17(11-16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 932889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).