4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid

C12H14Cl2N2O3 — CID 43473554

IUPAC4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c13-8-3-1-4-9(12(8)14)16-10(17)7-15-6-2-5-11(18)19/h1,3-4,15H,2,5-7H2,(H,16,17)(H,18,19)
InChIKeyZGVASOHOIVZZAN-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.39
Rot. Bonds7

About 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid

4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473554) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID43473554
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c13-8-3-1-4-9(12(8)14)16-10(17)7-15-6-2-5-11(18)19/h1,3-4,15H,2,5-7H2,(H,16,17)(H,18,19)
InChIKeyZGVASOHOIVZZAN-UHFFFAOYSA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dichlorophenyl)-2-(hexadecylamino)acetamide
CID 54808960
5-[(2,3-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931983
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
5-(2,3-dichloroanilino)pentanoic acid
CID 28972138
2-(cyclopropylmethylamino)-N-(2,3-dichlorophenyl)acetamide
CID 60843168
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
N-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 108997146
N-(3-chloro-2-methylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005057
N-(2,3-dichlorophenyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997822
5-bromo-N-(2,3-dichlorophenyl)pentanamide
CID 103601714

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid (CID 43473554) is 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid is O=C(O)CCCNCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is ZGVASOHOIVZZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c13-8-3-1-4-9(12(8)14)16-10(17)7-15-6-2-5-11(18)19/h1,3-4,15H,2,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid?
4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 305.16 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).