1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide

C18H25N3O5 — CID 44507024

IUPAC1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
SMILESCC1(C)COC(CCC/C=N/NC(=O)c2cccc(C(=O)NO)c2)OC1
InChIInChI=1S/C18H25N3O5/c1-18(2)11-25-15(26-12-18)8-3-4-9-19-20-16(22)13-6-5-7-14(10-13)17(23)21-24/h5-7,9-10,15,24H,3-4,8,11-12H2,1-2H3,(H,20,22)(H,21,23)/b19-9+
InChIKeyVTKMNWUSYPMVTQ-DJKKODMXSA-N
MW363.41 g/mol
LogP2.09
Rot. Bonds7

About 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide

1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide (PubChem CID 44507024) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
PubChem CID44507024
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
SMILESCC1(C)COC(CCC/C=N/NC(=O)c2cccc(C(=O)NO)c2)OC1
InChIInChI=1S/C18H25N3O5/c1-18(2)11-25-15(26-12-18)8-3-4-9-19-20-16(22)13-6-5-7-14(10-13)17(23)21-24/h5-7,9-10,15,24H,3-4,8,11-12H2,1-2H3,(H,20,22)(H,21,23)/b19-9+
InChIKeyVTKMNWUSYPMVTQ-DJKKODMXSA-N
XLogP2.09
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(E)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507019
1-N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507020
3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide
CID 44507584
3-N-hydroxy-1-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzene-1,3-dicarboxamide
CID 44507596
3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide
CID 44507599
1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507646
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]benzamide
CID 88862183
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]benzamide
CID 88862187
N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863795
N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863863
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]benzamide
CID 118474384
N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide
CID 123533445

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide (CID 44507024) is 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide is CC1(C)COC(CCC/C=N/NC(=O)c2cccc(C(=O)NO)c2)OC1.
What is the InChIKey of 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide?
The InChIKey is VTKMNWUSYPMVTQ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2)11-25-15(26-12-18)8-3-4-9-19-20-16(22)13-6-5-7-14(10-13)17(23)21-24/h5-7,9-10,15,24H,3-4,8,11-12H2,1-2H3,(H,20,22)(H,21,23)/b19-9+.
What are the key properties of 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide?
1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 44507024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).