3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid

C14H17Cl2NO3 — CID 62822279

IUPAC3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(C)CC(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-3-17(9(2)6-14(19)20)13(18)8-10-4-5-11(15)12(16)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyJCQXFYYUDXJTKM-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.25
Rot. Bonds6

About 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid

3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid (PubChem CID 62822279) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid
PubChem CID62822279
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(C)CC(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-3-17(9(2)6-14(19)20)13(18)8-10-4-5-11(15)12(16)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyJCQXFYYUDXJTKM-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetic acid
CID 60832402
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 62822072
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
N-butan-2-yl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132986279
2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986033
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 60766581
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100676603
2-[benzyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-methylpropanamide
CID 132656904
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132670465

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid (CID 62822279) is 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid is CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid?
The InChIKey is JCQXFYYUDXJTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-3-17(9(2)6-14(19)20)13(18)8-10-4-5-11(15)12(16)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid?
3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62822279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).