4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide

C20H27N3O6 — CID 22093921

IUPAC4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
SMILESC=CCC(CC(COCOCCOC)NC(=O)c1ccc(C#N)cc1)C(=O)NO
InChIInChI=1S/C20H27N3O6/c1-3-4-17(20(25)23-26)11-18(13-29-14-28-10-9-27-2)22-19(24)16-7-5-15(12-21)6-8-16/h3,5-8,17-18,26H,1,4,9-11,13-14H2,2H3,(H,22,24)(H,23,25)
InChIKeyANEOOXUSRVSFNL-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.38
Rot. Bonds14

About 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide

4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide (PubChem CID 22093921) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
PubChem CID22093921
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
SMILESC=CCC(CC(COCOCCOC)NC(=O)c1ccc(C#N)cc1)C(=O)NO
InChIInChI=1S/C20H27N3O6/c1-3-4-17(20(25)23-26)11-18(13-29-14-28-10-9-27-2)22-19(24)16-7-5-15(12-21)6-8-16/h3,5-8,17-18,26H,1,4,9-11,13-14H2,2H3,(H,22,24)(H,23,25)
InChIKeyANEOOXUSRVSFNL-UHFFFAOYSA-N
XLogP1.38
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate
CID 12074072
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
CID 106182364
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide (CID 22093921) is 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide is C=CCC(CC(COCOCCOC)NC(=O)c1ccc(C#N)cc1)C(=O)NO.
What is the InChIKey of 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide?
The InChIKey is ANEOOXUSRVSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-4-17(20(25)23-26)11-18(13-29-14-28-10-9-27-2)22-19(24)16-7-5-15(12-21)6-8-16/h3,5-8,17-18,26H,1,4,9-11,13-14H2,2H3,(H,22,24)(H,23,25).
What are the key properties of 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide?
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide has a molecular weight of 405.45 g/mol, XLogP of 1.38, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide is sourced from PubChem (CID 22093921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).