4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid

C15H21ClN2O5 — CID 18581051

IUPAC4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCOCCO)C(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O5/c1-10-2-3-11(8-12(10)16)18-14(20)9-13(15(21)22)17-4-6-23-7-5-19/h2-3,8,13,17,19H,4-7,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyOVAOUBHDJSLWQE-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.03
Rot. Bonds10

About 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid

4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 18581051) has the molecular formula C15H21ClN2O5 and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
PubChem CID18581051
Molecular FormulaC15H21ClN2O5
Molecular Weight344.80 g/mol
Exact Mass344.11
IUPAC Name4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCOCCO)C(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O5/c1-10-2-3-11(8-12(10)16)18-14(20)9-13(15(21)22)17-4-6-23-7-5-19/h2-3,8,13,17,19H,4-7,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyOVAOUBHDJSLWQE-UHFFFAOYSA-N
XLogP1.03
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid (CID 18581051) is 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NCCOCCO)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The InChIKey is OVAOUBHDJSLWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O5/c1-10-2-3-11(8-12(10)16)18-14(20)9-13(15(21)22)17-4-6-23-7-5-19/h2-3,8,13,17,19H,4-7,9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 344.80 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18581051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).