N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide

C23H32N2O5 — CID 123533445

IUPACN-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide
SMILESCC(O)CC(=O)C=Cc1cccc(C(=O)NN=CCCCC2OCC(C)(C)CO2)c1
InChIInChI=1S/C23H32N2O5/c1-17(26)13-20(27)11-10-18-7-6-8-19(14-18)22(28)25-24-12-5-4-9-21-29-15-23(2,3)16-30-21/h6-8,10-12,14,17,21,26H,4-5,9,13,15-16H2,1-3H3,(H,25,28)
InChIKeyDNKUMUURVQBNQS-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.32
Rot. Bonds10

About N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide

N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide (PubChem CID 123533445) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide.

Molecular Properties

Compound NameN-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide
PubChem CID123533445
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC NameN-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide
SMILESCC(O)CC(=O)C=Cc1cccc(C(=O)NN=CCCCC2OCC(C)(C)CO2)c1
InChIInChI=1S/C23H32N2O5/c1-17(26)13-20(27)11-10-18-7-6-8-19(14-18)22(28)25-24-12-5-4-9-21-29-15-23(2,3)16-30-21/h6-8,10-12,14,17,21,26H,4-5,9,13,15-16H2,1-3H3,(H,25,28)
InChIKeyDNKUMUURVQBNQS-UHFFFAOYSA-N
XLogP3.32
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(E)-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylideneamino]benzamide
CID 176433256
1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507024
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
3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide
CID 123422993
N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123811502

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide?
The IUPAC name of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide (CID 123533445) is N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide.
What is the SMILES notation for N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide?
The canonical SMILES for N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide is CC(O)CC(=O)C=Cc1cccc(C(=O)NN=CCCCC2OCC(C)(C)CO2)c1.
What is the InChIKey of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide?
The InChIKey is DNKUMUURVQBNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-17(26)13-20(27)11-10-18-7-6-8-19(14-18)22(28)25-24-12-5-4-9-21-29-15-23(2,3)16-30-21/h6-8,10-12,14,17,21,26H,4-5,9,13,15-16H2,1-3H3,(H,25,28).
What are the key properties of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide?
N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide has a molecular weight of 416.52 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide is sourced from PubChem (CID 123533445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).