4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide

C22H32N2O5 — CID 18468439

IUPAC4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
SMILESCCCCCC#Cc1ccc(C(=O)NC(COCOC)CC(C)C(=O)NO)cc1
InChIInChI=1S/C22H32N2O5/c1-4-5-6-7-8-9-18-10-12-19(13-11-18)22(26)23-20(15-29-16-28-3)14-17(2)21(25)24-27/h10-13,17,20,27H,4-7,14-16H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyVRIOSQIYMYGNMF-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.87
Rot. Bonds12

About 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide

4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide (PubChem CID 18468439) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
PubChem CID18468439
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
SMILESCCCCCC#Cc1ccc(C(=O)NC(COCOC)CC(C)C(=O)NO)cc1
InChIInChI=1S/C22H32N2O5/c1-4-5-6-7-8-9-18-10-12-19(13-11-18)22(26)23-20(15-29-16-28-3)14-17(2)21(25)24-27/h10-13,17,20,27H,4-7,14-16H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyVRIOSQIYMYGNMF-UHFFFAOYSA-N
XLogP2.87
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide
CID 59901565
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 22093757
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
CID 22093770
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(3-hydroxyphenoxy)benzamide
CID 18468383
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
4-(1-benzofuran-2-yl)-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 59901643
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide?
The IUPAC name of 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide (CID 18468439) is 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide is CCCCCC#Cc1ccc(C(=O)NC(COCOC)CC(C)C(=O)NO)cc1.
What is the InChIKey of 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide?
The InChIKey is VRIOSQIYMYGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-5-6-7-8-9-18-10-12-19(13-11-18)22(26)23-20(15-29-16-28-3)14-17(2)21(25)24-27/h10-13,17,20,27H,4-7,14-16H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide?
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide has a molecular weight of 404.51 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide is sourced from PubChem (CID 18468439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).