N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene

C21H27N3O6 — CID 145425431

IUPACN-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
SMILESC=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CN(C(C)=O)C1
InChIInChI=1S/C19H23N3O6.C2H4/c1-13(24)22-11-19(12-22,28-2)16(18(26)21-27)20-17(25)15-8-6-14(7-9-15)5-3-4-10-23;1-2/h6-9,16,23,27H,4,10-12H2,1-2H3,(H,20,25)(H,21,26);1-2H2
InChIKeyMBVMXRHWRYGNJK-UHFFFAOYSA-N
MW417.46 g/mol
LogP0.07
Rot. Bonds6

About N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene

N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene (PubChem CID 145425431) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene.

Molecular Properties

Compound NameN-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
PubChem CID145425431
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC NameN-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
SMILESC=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CN(C(C)=O)C1
InChIInChI=1S/C19H23N3O6.C2H4/c1-13(24)22-11-19(12-22,28-2)16(18(26)21-27)20-17(25)15-8-6-14(7-9-15)5-3-4-10-23;1-2/h6-9,16,23,27H,4,10-12H2,1-2H3,(H,20,25)(H,21,26);1-2H2
InChIKeyMBVMXRHWRYGNJK-UHFFFAOYSA-N
XLogP0.07
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

CID 145425362
CID 145425362
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
CID 145425329
N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
CID 145425323
N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
CID 145425334
N-(1-cyclopropylbutan-2-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 63995979
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298
N-hydroxy-2-[[4-(4-hydroxy-3-methoxybut-1-ynyl)benzoyl]amino]-N'-methylpropanediamide
CID 130207676
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?
The IUPAC name of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene (CID 145425431) is N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene.
What is the SMILES notation for N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?
The canonical SMILES for N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene is C=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CN(C(C)=O)C1.
What is the InChIKey of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?
The InChIKey is MBVMXRHWRYGNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6.C2H4/c1-13(24)22-11-19(12-22,28-2)16(18(26)21-27)20-17(25)15-8-6-14(7-9-15)5-3-4-10-23;1-2/h6-9,16,23,27H,4,10-12H2,1-2H3,(H,20,25)(H,21,26);1-2H2.
What are the key properties of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?
N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene has a molecular weight of 417.46 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene is sourced from PubChem (CID 145425431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).