4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid

C14H20N2O3 — CID 3079018

IUPAC4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
SMILESCc1cccc(C)c1NC(=O)CNCCCC(=O)O
InChIInChI=1S/C14H20N2O3/c1-10-5-3-6-11(2)14(10)16-12(17)9-15-8-4-7-13(18)19/h3,5-6,15H,4,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNAAZEZUKLGBHJF-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.70
Rot. Bonds7

About 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid

4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 3079018) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID3079018
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
SMILESCc1cccc(C)c1NC(=O)CNCCCC(=O)O
InChIInChI=1S/C14H20N2O3/c1-10-5-3-6-11(2)14(10)16-12(17)9-15-8-4-7-13(18)19/h3,5-6,15H,4,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNAAZEZUKLGBHJF-UHFFFAOYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.70
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

4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473634
4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid
CID 43473711
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473554
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
2-(carboxymethylamino)acetic acid;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
CID 6454431
2-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
N-(2,6-dimethylphenyl)-3-(propylamino)propanamide
CID 59981693
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
N-(2,6-dimethylphenyl)-2-[2-(2-fluorophenyl)ethylamino]acetamide
CID 109000172
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid (CID 3079018) is 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid is Cc1cccc(C)c1NC(=O)CNCCCC(=O)O.
What is the InChIKey of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is NAAZEZUKLGBHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-5-3-6-11(2)14(10)16-12(17)9-15-8-4-7-13(18)19/h3,5-6,15H,4,7-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid?
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 3079018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).