N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide

C15H21NO4 — CID 130371515

IUPACN-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
SMILESCN(CCCCC(O)CO)C(=O)c1ccccc1C=O
InChIInChI=1S/C15H21NO4/c1-16(9-5-4-7-13(19)11-18)15(20)14-8-3-2-6-12(14)10-17/h2-3,6,8,10,13,18-19H,4-5,7,9,11H2,1H3
InChIKeyFSCYNVSIOZOUJZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.09
Rot. Bonds8

About N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide

N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide (PubChem CID 130371515) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide.

Molecular Properties

Compound NameN-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
PubChem CID130371515
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC NameN-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
SMILESCN(CCCCC(O)CO)C(=O)c1ccccc1C=O
InChIInChI=1S/C15H21NO4/c1-16(9-5-4-7-13(19)11-18)15(20)14-8-3-2-6-12(14)10-17/h2-3,6,8,10,13,18-19H,4-5,7,9,11H2,1H3
InChIKeyFSCYNVSIOZOUJZ-UHFFFAOYSA-N
XLogP1.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide?
The IUPAC name of N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide (CID 130371515) is N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide.
What is the SMILES notation for N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide?
The canonical SMILES for N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide is CN(CCCCC(O)CO)C(=O)c1ccccc1C=O.
What is the InChIKey of N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide?
The InChIKey is FSCYNVSIOZOUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(9-5-4-7-13(19)11-18)15(20)14-8-3-2-6-12(14)10-17/h2-3,6,8,10,13,18-19H,4-5,7,9,11H2,1H3.
What are the key properties of N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide?
N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 130371515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).