2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid

C14H21N3O3 — CID 3369054

IUPAC2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCN)C(=O)O)cc1C
InChIInChI=1S/C14H21N3O3/c1-9-3-4-11(7-10(9)2)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZFBGTTFQUSNTTC-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.63
Rot. Bonds7

About 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid

2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 3369054) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID3369054
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCN)C(=O)O)cc1C
InChIInChI=1S/C14H21N3O3/c1-9-3-4-11(7-10(9)2)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZFBGTTFQUSNTTC-UHFFFAOYSA-N
XLogP0.63
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 7591589

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid (CID 3369054) is 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NCCN)C(=O)O)cc1C.
What is the InChIKey of 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is ZFBGTTFQUSNTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-3-4-11(7-10(9)2)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3369054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).