4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide

C18H25BrN2O5 — CID 22093902

IUPAC4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
SMILESC=CCC(CC(COCOCC)NC(=O)c1ccc(Br)cc1)C(=O)NO
InChIInChI=1S/C18H25BrN2O5/c1-3-5-14(18(23)21-24)10-16(11-26-12-25-4-2)20-17(22)13-6-8-15(19)9-7-13/h3,6-9,14,16,24H,1,4-5,10-12H2,2H3,(H,20,22)(H,21,23)
InChIKeyKTYLTVQRGMGSHJ-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.65
Rot. Bonds12

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

4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide (PubChem CID 22093902) has the molecular formula C18H25BrN2O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
PubChem CID22093902
Molecular FormulaC18H25BrN2O5
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
SMILESC=CCC(CC(COCOCC)NC(=O)c1ccc(Br)cc1)C(=O)NO
InChIInChI=1S/C18H25BrN2O5/c1-3-5-14(18(23)21-24)10-16(11-26-12-25-4-2)20-17(22)13-6-8-15(19)9-7-13/h3,6-9,14,16,24H,1,4-5,10-12H2,2H3,(H,20,22)(H,21,23)
InChIKeyKTYLTVQRGMGSHJ-UHFFFAOYSA-N
XLogP2.65
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.65
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate
CID 12074072
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide (CID 22093902) is 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide is C=CCC(CC(COCOCC)NC(=O)c1ccc(Br)cc1)C(=O)NO.
What is the InChIKey of 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide?
The InChIKey is KTYLTVQRGMGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O5/c1-3-5-14(18(23)21-24)10-16(11-26-12-25-4-2)20-17(22)13-6-8-15(19)9-7-13/h3,6-9,14,16,24H,1,4-5,10-12H2,2H3,(H,20,22)(H,21,23).
What are the key properties of 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide?
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide has a molecular weight of 429.31 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide is sourced from PubChem (CID 22093902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).