4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

C28H34N4O4 — CID 58536942

IUPAC4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCCOC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccn1)c1ccccn1
InChIInChI=1S/C28H34N4O4/c1-3-36-28(24-12-7-9-19-29-24,25-13-8-10-20-30-25)23-17-15-22(16-18-23)27(34)32(2)21-11-5-4-6-14-26(33)31-35/h7-10,12-13,15-20,35H,3-6,11,14,21H2,1-2H3,(H,31,33)
InChIKeyHTYPVRFRUJZQTF-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.33
Rot. Bonds13

About 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 58536942) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID58536942
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCCOC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccn1)c1ccccn1
InChIInChI=1S/C28H34N4O4/c1-3-36-28(24-12-7-9-19-29-24,25-13-8-10-20-30-25)23-17-15-22(16-18-23)27(34)32(2)21-11-5-4-6-14-26(33)31-35/h7-10,12-13,15-20,35H,3-6,11,14,21H2,1-2H3,(H,31,33)
InChIKeyHTYPVRFRUJZQTF-UHFFFAOYSA-N
XLogP4.33
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 58536942) is 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CCOC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccn1)c1ccccn1.
What is the InChIKey of 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is HTYPVRFRUJZQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-3-36-28(24-12-7-9-19-29-24,25-13-8-10-20-30-25)23-17-15-22(16-18-23)27(34)32(2)21-11-5-4-6-14-26(33)31-35/h7-10,12-13,15-20,35H,3-6,11,14,21H2,1-2H3,(H,31,33).
What are the key properties of 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 490.60 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(dipyridin-2-yl)methyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 58536942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).