2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

C14H21N3O3 — CID 115545429

IUPAC2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCCN(CC(=O)NC(C)C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C14H21N3O3/c1-4-17(8-12(18)16-9(2)3)11-7-5-6-10(13(11)15)14(19)20/h5-7,9H,4,8,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVHCKGUBWYVLZLD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.32
Rot. Bonds6

About 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (PubChem CID 115545429) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
PubChem CID115545429
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCCN(CC(=O)NC(C)C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C14H21N3O3/c1-4-17(8-12(18)16-9(2)3)11-7-5-6-10(13(11)15)14(19)20/h5-7,9H,4,8,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVHCKGUBWYVLZLD-UHFFFAOYSA-N
XLogP1.32
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)-3-bromo-N-ethylanilino]-N-propan-2-ylacetamide
CID 114879565
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894
2-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-N-propan-2-ylacetamide
CID 54986481
2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
CID 79512883
2-[N-ethyl-2-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 54985902
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
2-(2-amino-6-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 54986290
2-amino-3-chloro-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 115540404
2-(2-amino-N,3-dimethylanilino)-N-propan-2-ylacetamide
CID 114041230
2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid
CID 141245563

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The IUPAC name of 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (CID 115545429) is 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The canonical SMILES for 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is CCN(CC(=O)NC(C)C)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The InChIKey is VHCKGUBWYVLZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-17(8-12(18)16-9(2)3)11-7-5-6-10(13(11)15)14(19)20/h5-7,9H,4,8,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is sourced from PubChem (CID 115545429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).