5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid

C14H18ClNO4 — CID 60954113

IUPAC5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
SMILESCN(CCOc1cccc(Cl)c1)C(=O)CCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-16(13(17)6-3-7-14(18)19)8-9-20-12-5-2-4-11(15)10-12/h2,4-5,10H,3,6-9H2,1H3,(H,18,19)
InChIKeyDGDAOFXBAWRYIM-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.43
Rot. Bonds8

About 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid

5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid (PubChem CID 60954113) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
PubChem CID60954113
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
SMILESCN(CCOc1cccc(Cl)c1)C(=O)CCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-16(13(17)6-3-7-14(18)19)8-9-20-12-5-2-4-11(15)10-12/h2,4-5,10H,3,6-9H2,1H3,(H,18,19)
InChIKeyDGDAOFXBAWRYIM-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
CID 131885829
CID 131885829
5-amino-N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpentanamide
CID 82011724
N-[2-(3-chlorophenoxy)ethyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31949619
4-chloro-N-[2-(3-fluorophenoxy)ethyl]-N-methylbutanamide
CID 63307611
N-[2-(3-chlorophenoxy)ethyl]-N-methylprop-2-enamide
CID 60953888
3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
CID 119232841
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyltetrazol-1-yl)propanamide
CID 131936026
N-[2-(3-chlorophenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanamide
CID 112803756
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 31643906
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid (CID 60954113) is 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid is CN(CCOc1cccc(Cl)c1)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid?
The InChIKey is DGDAOFXBAWRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-16(13(17)6-3-7-14(18)19)8-9-20-12-5-2-4-11(15)10-12/h2,4-5,10H,3,6-9H2,1H3,(H,18,19).
What are the key properties of 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid?
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 60954113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).