4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid

C14H18Cl2N2O5 — CID 3378943

IUPAC4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
SMILESO=C(CC(NCCOCCO)C(=O)O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2N2O5/c15-9-1-2-10(16)11(7-9)18-13(20)8-12(14(21)22)17-3-5-23-6-4-19/h1-2,7,12,17,19H,3-6,8H2,(H,18,20)(H,21,22)
InChIKeyOZUIGKUJDHQFKV-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.37
Rot. Bonds10

About 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid

4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 3378943) has the molecular formula C14H18Cl2N2O5 and a molecular weight of 365.21 g/mol. Its IUPAC name is 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
PubChem CID3378943
Molecular FormulaC14H18Cl2N2O5
Molecular Weight365.21 g/mol
Exact Mass364.06
IUPAC Name4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
SMILESO=C(CC(NCCOCCO)C(=O)O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2N2O5/c15-9-1-2-10(16)11(7-9)18-13(20)8-12(14(21)22)17-3-5-23-6-4-19/h1-2,7,12,17,19H,3-6,8H2,(H,18,20)(H,21,22)
InChIKeyOZUIGKUJDHQFKV-UHFFFAOYSA-N
XLogP1.37
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18581064
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723
2-hydroxyethyl N-(2,5-dichlorophenyl)carbamate
CID 79346256
(3S)-N-(4-chlorophenyl)-3-[2-(2-hydroxyethoxy)ethylamino]butanamide
CID 41119164
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid (CID 3378943) is 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid is O=C(CC(NCCOCCO)C(=O)O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The InChIKey is OZUIGKUJDHQFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O5/c15-9-1-2-10(16)11(7-9)18-13(20)8-12(14(21)22)17-3-5-23-6-4-19/h1-2,7,12,17,19H,3-6,8H2,(H,18,20)(H,21,22).
What are the key properties of 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 365.21 g/mol, XLogP of 1.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3378943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).