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

C15H23N3O3 — CID 11836790

IUPAC3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid
SMILESCCNCCNC(CC(=O)O)C(=O)Nc1ccccc1C
InChIInChI=1S/C15H23N3O3/c1-3-16-8-9-17-13(10-14(19)20)15(21)18-12-7-5-4-6-11(12)2/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDTBXZYKMVJBGDG-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.98
Rot. Bonds9

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

3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid (PubChem CID 11836790) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid
PubChem CID11836790
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid
SMILESCCNCCNC(CC(=O)O)C(=O)Nc1ccccc1C
InChIInChI=1S/C15H23N3O3/c1-3-16-8-9-17-13(10-14(19)20)15(21)18-12-7-5-4-6-11(12)2/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDTBXZYKMVJBGDG-UHFFFAOYSA-N
XLogP0.98
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid
CID 6999204
3-(ethylamino)-2-methyl-N-(2-methylphenyl)propanamide
CID 45097653
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
2-aminoacetic acid;N-(2-methylphenyl)-2-(propylamino)propanamide
CID 129031412
[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
CID 91260086
propan-2-yl N-[1-(2-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142869177
2-(2-hydroxyethylamino)-N-(2-methylphenyl)propanamide
CID 82358477
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
N-(2-methylphenyl)-2-phenylpentanamide
CID 78775166
2-[(2,2-diphenylacetyl)amino]-N-(2-methylphenyl)propanamide
CID 42702223
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid (CID 11836790) is 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid is CCNCCNC(CC(=O)O)C(=O)Nc1ccccc1C.
What is the InChIKey of 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid?
The InChIKey is DTBXZYKMVJBGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-16-8-9-17-13(10-14(19)20)15(21)18-12-7-5-4-6-11(12)2/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid?
3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid has a molecular weight of 293.37 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 11836790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).