4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide

C21H27N3O3 — CID 59697433

IUPAC4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(C)C)C(=O)NO)cc2)cc1
InChIInChI=1S/C21H27N3O3/c1-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(25)23-19(21(26)24-27)13-22-14(2)3/h5-12,14,19,22,27H,4,13H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyQULTWXKJNWURIC-IBGZPJMESA-N
MW369.47 g/mol
LogP2.52
Rot. Bonds8

About 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide

4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide (PubChem CID 59697433) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
PubChem CID59697433
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(C)C)C(=O)NO)cc2)cc1
InChIInChI=1S/C21H27N3O3/c1-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(25)23-19(21(26)24-27)13-22-14(2)3/h5-12,14,19,22,27H,4,13H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyQULTWXKJNWURIC-IBGZPJMESA-N
XLogP2.52
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
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-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
CID 158237152
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
4-ethyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 146680933
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
N-[(2S)-1-(hydroxyamino)-1-oxo-3-[[2-(2-phenylethylamino)acetyl]amino]propan-2-yl]-4-phenylbenzamide
CID 87199843
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide;methane
CID 157286348
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 88546881

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide (CID 59697433) is 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide is CCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(C)C)C(=O)NO)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide?
The InChIKey is QULTWXKJNWURIC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(25)23-19(21(26)24-27)13-22-14(2)3/h5-12,14,19,22,27H,4,13H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide?
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide has a molecular weight of 369.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 59697433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).