(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide

C12H17N3O3 — CID 174643242

IUPAC(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide
SMILESCCN(c1ccc(O)cc1)[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-2-15(8-3-5-9(16)6-4-8)10(12(14)18)7-11(13)17/h3-6,10,16H,2,7H2,1H3,(H2,13,17)(H2,14,18)/t10-/m0/s1
InChIKeyTYLWAMPNZSAPDX-JTQLQIEISA-N
MW251.29 g/mol
LogP-0.05
Rot. Bonds6

About (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide

(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide (PubChem CID 174643242) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide.

Molecular Properties

Compound Name(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide
PubChem CID174643242
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide
SMILESCCN(c1ccc(O)cc1)[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-2-15(8-3-5-9(16)6-4-8)10(12(14)18)7-11(13)17/h3-6,10,16H,2,7H2,1H3,(H2,13,17)(H2,14,18)/t10-/m0/s1
InChIKeyTYLWAMPNZSAPDX-JTQLQIEISA-N
XLogP-0.05
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide?
The IUPAC name of (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide (CID 174643242) is (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide.
What is the SMILES notation for (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide?
The canonical SMILES for (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide is CCN(c1ccc(O)cc1)[C@@H](CC(N)=O)C(N)=O.
What is the InChIKey of (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide?
The InChIKey is TYLWAMPNZSAPDX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-15(8-3-5-9(16)6-4-8)10(12(14)18)7-11(13)17/h3-6,10,16H,2,7H2,1H3,(H2,13,17)(H2,14,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide?
(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide has a molecular weight of 251.29 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide is sourced from PubChem (CID 174643242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).