2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide

C16H21N3O5 — CID 171980726

IUPAC2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)NCC1CCCO1)=N\NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H21N3O5/c1-10(7-15(22)17-9-12-3-2-6-24-12)18-19-16(23)13-5-4-11(20)8-14(13)21/h4-5,8,12,20-21H,2-3,6-7,9H2,1H3,(H,17,22)(H,19,23)/b18-10+
InChIKeyJYDVUSASBLKPBJ-VCHYOVAHSA-N
MW335.36 g/mol
LogP0.89
Rot. Bonds6

About 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide

2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide (PubChem CID 171980726) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide
PubChem CID171980726
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)NCC1CCCO1)=N\NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H21N3O5/c1-10(7-15(22)17-9-12-3-2-6-24-12)18-19-16(23)13-5-4-11(20)8-14(13)21/h4-5,8,12,20-21H,2-3,6-7,9H2,1H3,(H,17,22)(H,19,23)/b18-10+
InChIKeyJYDVUSASBLKPBJ-VCHYOVAHSA-N
XLogP0.89
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[[2-(4-chlorophenyl)acetyl]hydrazinylidene]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 7321134
2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 171979184
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
2-fluoro-4-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 113355583
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
2,4,5-trimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95970650
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 108790401
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
2,3-difluoro-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 2938828
N-(cyclopropylmethyl)-2,4-dihydroxybenzamide
CID 103739641
2-methylsulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 51109505

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide (CID 171980726) is 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide is C/C(CC(=O)NCC1CCCO1)=N\NC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide?
The InChIKey is JYDVUSASBLKPBJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10(7-15(22)17-9-12-3-2-6-24-12)18-19-16(23)13-5-4-11(20)8-14(13)21/h4-5,8,12,20-21H,2-3,6-7,9H2,1H3,(H,17,22)(H,19,23)/b18-10+.
What are the key properties of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide?
2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide has a molecular weight of 335.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 171980726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).