4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C24H25N3O4 — CID 59698197

IUPAC4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCNCc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C24H25N3O4/c1-3-25-16-20-10-8-18(9-11-20)6-4-5-7-19-12-14-21(15-13-19)23(29)26-22(17(2)28)24(30)27-31/h8-15,17,22,25,28,31H,3,16H2,1-2H3,(H,26,29)(H,27,30)/t17-,22+/m1/s1
InChIKeyVYLIOVXPTORJEP-VGSWGCGISA-N
MW419.48 g/mol
LogP1.18
Rot. Bonds7

About 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59698197) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID59698197
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCNCc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C24H25N3O4/c1-3-25-16-20-10-8-18(9-11-20)6-4-5-7-19-12-14-21(15-13-19)23(29)26-22(17(2)28)24(30)27-31/h8-15,17,22,25,28,31H,3,16H2,1-2H3,(H,26,29)(H,27,30)/t17-,22+/m1/s1
InChIKeyVYLIOVXPTORJEP-VGSWGCGISA-N
XLogP1.18
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(pyridin-2-ylamino)methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159549609
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(2-fluoroethylamino)methyl]phenyl]buta-1,3-diynyl]benzamide
CID 59417405
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59698197) is 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CCNCc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is VYLIOVXPTORJEP-VGSWGCGISA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-25-16-20-10-8-18(9-11-20)6-4-5-7-19-12-14-21(15-13-19)23(29)26-22(17(2)28)24(30)27-31/h8-15,17,22,25,28,31H,3,16H2,1-2H3,(H,26,29)(H,27,30)/t17-,22+/m1/s1.
What are the key properties of 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 419.48 g/mol, XLogP of 1.18, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59698197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).