N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide

C22H29N3O4 — CID 58536923

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccccn2)cc1
InChIInChI=1S/C22H29N3O4/c1-22(28,19-9-6-7-15-23-19)18-13-11-17(12-14-18)21(27)25(2)16-8-4-3-5-10-20(26)24-29/h6-7,9,11-15,28-29H,3-5,8,10,16H2,1-2H3,(H,24,26)
InChIKeyBGQUQHZPYSVQCY-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.87
Rot. Bonds10

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide (PubChem CID 58536923) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide
PubChem CID58536923
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccccn2)cc1
InChIInChI=1S/C22H29N3O4/c1-22(28,19-9-6-7-15-23-19)18-13-11-17(12-14-18)21(27)25(2)16-8-4-3-5-10-20(26)24-29/h6-7,9,11-15,28-29H,3-5,8,10,16H2,1-2H3,(H,24,26)
InChIKeyBGQUQHZPYSVQCY-UHFFFAOYSA-N
XLogP2.87
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 16726072
4-(2-Pyridyl)Benzoic Acid
CID 821692
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
N-cyclopropyl-N-((1s,4R)-4-hydroxy-4-(pyridin-2-yl)cyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25019564
N-(4-tert-butylphenyl)-4-(3-(hydroxymethyl)pyridin-2-yl)benzamide
CID 44417075
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
5-phenylpyridine-2-carboxylic Acid
CID 2762870

Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide (CID 58536923) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccccn2)cc1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
The InChIKey is BGQUQHZPYSVQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(28,19-9-6-7-15-23-19)18-13-11-17(12-14-18)21(27)25(2)16-8-4-3-5-10-20(26)24-29/h6-7,9,11-15,28-29H,3-5,8,10,16H2,1-2H3,(H,24,26).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide has a molecular weight of 399.49 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-hydroxy-1-pyridin-2-ylethyl)-N-methylbenzamide is sourced from PubChem (CID 58536923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).