4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

C22H24N4O4 — CID 86297732

IUPAC4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)(O)C(NC(=O)c1ccc(C#CC#CC2CN(CCC#N)C2)cc1)C(=O)NO
InChIInChI=1S/C22H24N4O4/c1-22(2,29)19(21(28)25-30)24-20(27)18-10-8-16(9-11-18)6-3-4-7-17-14-26(15-17)13-5-12-23/h8-11,17,19,29-30H,5,13-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJRMFDDHHHGWXJI-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.26
Rot. Bonds6

About 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 86297732) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID86297732
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)(O)C(NC(=O)c1ccc(C#CC#CC2CN(CCC#N)C2)cc1)C(=O)NO
InChIInChI=1S/C22H24N4O4/c1-22(2,29)19(21(28)25-30)24-20(27)18-10-8-16(9-11-18)6-3-4-7-17-14-26(15-17)13-5-12-23/h8-11,17,19,29-30H,5,13-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJRMFDDHHHGWXJI-UHFFFAOYSA-N
XLogP0.26
TPSA125.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide
CID 86295933
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
CID 86297527
4-[6-(3-fluoropyrrolidin-1-yl)hexa-1,3-diynyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86298350
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296740
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
CID 59417011
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide
CID 118659589
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(1-methylaziridin-2-yl)ethynyl]benzamide;ethene
CID 171509950

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 86297732) is 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)(O)C(NC(=O)c1ccc(C#CC#CC2CN(CCC#N)C2)cc1)C(=O)NO.
What is the InChIKey of 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JRMFDDHHHGWXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-22(2,29)19(21(28)25-30)24-20(27)18-10-8-16(9-11-18)6-3-4-7-17-14-26(15-17)13-5-12-23/h8-11,17,19,29-30H,5,13-15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 86297732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).