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

C20H25N3O4 — CID 87199911

IUPAC4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCNCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C20H25N3O4/c1-3-21-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(25)22-18(13(2)24)20(26)23-27/h4-11,13,18,21,24,27H,3,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18+/m1/s1
InChIKeyVQCMEBQCJULFEJ-ACJLOTCBSA-N
MW371.44 g/mol
LogP1.45
Rot. Bonds8

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

4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199911) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID87199911
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCNCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C20H25N3O4/c1-3-21-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(25)22-18(13(2)24)20(26)23-27/h4-11,13,18,21,24,27H,3,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18+/m1/s1
InChIKeyVQCMEBQCJULFEJ-ACJLOTCBSA-N
XLogP1.45
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.45
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'}

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796
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-[(3-phenylpropylamino)methyl]benzamide;methane
CID 159832303
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
4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 58991118
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87199911) is 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CCNCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is VQCMEBQCJULFEJ-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-21-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(25)22-18(13(2)24)20(26)23-27/h4-11,13,18,21,24,27H,3,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18+/m1/s1.
What are the key properties of 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).