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

C14H17N3O4 — CID 171979184

IUPAC2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
SMILESC=CCNC(=O)C/C(C)=N/NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C14H17N3O4/c1-3-6-15-13(20)7-9(2)16-17-14(21)11-5-4-10(18)8-12(11)19/h3-5,8,18-19H,1,6-7H2,2H3,(H,15,20)(H,17,21)/b16-9+
InChIKeyLEAQSAOXYWFCLR-CXUHLZMHSA-N
MW291.31 g/mol
LogP0.90
Rot. Bonds6

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

2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide (PubChem CID 171979184) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
PubChem CID171979184
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
SMILESC=CCNC(=O)C/C(C)=N/NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C14H17N3O4/c1-3-6-15-13(20)7-9(2)16-17-14(21)11-5-4-10(18)8-12(11)19/h3-5,8,18-19H,1,6-7H2,2H3,(H,15,20)(H,17,21)/b16-9+
InChIKeyLEAQSAOXYWFCLR-CXUHLZMHSA-N
XLogP0.90
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-N-prop-2-enylbenzamide
CID 103608413
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
2,4-dihydroxy-N-[(E)-[4-oxo-4-(oxolan-2-ylmethylamino)butan-2-ylidene]amino]benzamide
CID 171980726
2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 3948634
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
CID 2645392
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 3458795
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4692567
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 5416406
N-[1-(2,4-dichlorophenyl)ethylideneamino]-2,4-dihydroxybenzamide
CID 3626855
2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 98139648

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide (CID 171979184) is 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide is C=CCNC(=O)C/C(C)=N/NC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
The InChIKey is LEAQSAOXYWFCLR-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-6-15-13(20)7-9(2)16-17-14(21)11-5-4-10(18)8-12(11)19/h3-5,8,18-19H,1,6-7H2,2H3,(H,15,20)(H,17,21)/b16-9+.
What are the key properties of 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide has a molecular weight of 291.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 171979184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).