2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid

C14H17Cl2NO3 — CID 119205864

IUPAC2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-2-17(9-14(19)20)13(18)5-3-4-10-6-7-11(15)12(16)8-10/h6-8H,2-5,9H2,1H3,(H,19,20)
InChIKeyMYCXMWRTSNVMIF-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.25
Rot. Bonds7

About 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid

2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid (PubChem CID 119205864) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
PubChem CID119205864
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-2-17(9-14(19)20)13(18)5-3-4-10-6-7-11(15)12(16)8-10/h6-8H,2-5,9H2,1H3,(H,19,20)
InChIKeyMYCXMWRTSNVMIF-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-chlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205856
4-(3,4-dichlorophenyl)-N-ethyl-N-(2-hydroxyethyl)butanamide
CID 78897631
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
CID 61007519
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-(3,4-dichlorophenyl)butanamide
CID 47319689
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dichlorophenyl)-N-ethylacetamide
CID 63045790
2-[(2-amino-2-oxoethyl)-[2-(3,4-dichlorophenyl)acetyl]amino]acetic acid
CID 107433699
2-[ethyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
CID 120519645
2-amino-N-[(3,4-dichlorophenyl)methyl]-N-ethylacetamide
CID 66568191
2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
CID 94966647
4-(3,4-dichlorophenyl)-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 119824958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid (CID 119205864) is 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid?
The InChIKey is MYCXMWRTSNVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-2-17(9-14(19)20)13(18)5-3-4-10-6-7-11(15)12(16)8-10/h6-8H,2-5,9H2,1H3,(H,19,20).
What are the key properties of 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid?
2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid has a molecular weight of 318.20 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid is sourced from PubChem (CID 119205864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).