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

C16H23Cl2N3O3 — CID 4860891

IUPAC4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C16H23Cl2N3O3/c1-3-21(4-2)8-7-19-14(16(23)24)10-15(22)20-13-6-5-11(17)9-12(13)18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVYYIHPCQSYJEOS-UHFFFAOYSA-N
MW376.28 g/mol
LogP2.71
Rot. Bonds10

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

4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 4860891) has the molecular formula C16H23Cl2N3O3 and a molecular weight of 376.28 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
PubChem CID4860891
Molecular FormulaC16H23Cl2N3O3
Molecular Weight376.28 g/mol
Exact Mass375.11
IUPAC Name4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C16H23Cl2N3O3/c1-3-21(4-2)8-7-19-14(16(23)24)10-15(22)20-13-6-5-11(17)9-12(13)18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVYYIHPCQSYJEOS-UHFFFAOYSA-N
XLogP2.71
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid (CID 4860891) is 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid is CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is VYYIHPCQSYJEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O3/c1-3-21(4-2)8-7-19-14(16(23)24)10-15(22)20-13-6-5-11(17)9-12(13)18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 376.28 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4860891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).