4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane

C22H26N4O3 — CID 158237152

IUPAC4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
SMILESC.CCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO)cc2)cc1
InChIInChI=1S/C21H22N4O3.CH4/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(26)24-19(21(27)25-28)11-18-12-22-13-23-18;/h3-10,12-13,19,28H,2,11H2,1H3,(H,22,23)(H,24,26)(H,25,27);1H4/t19-;/m0./s1
InChIKeyGFCGTLVBYGYLDL-FYZYNONXSA-N
MW394.48 g/mol
LogP3.12
Rot. Bonds7

About 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane

4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane (PubChem CID 158237152) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
PubChem CID158237152
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
SMILESC.CCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO)cc2)cc1
InChIInChI=1S/C21H22N4O3.CH4/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(26)24-19(21(27)25-28)11-18-12-22-13-23-18;/h3-10,12-13,19,28H,2,11H2,1H3,(H,22,23)(H,24,26)(H,25,27);1H4/t19-;/m0./s1
InChIKeyGFCGTLVBYGYLDL-FYZYNONXSA-N
XLogP3.12
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.12
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
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
CID 59697433
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
N-[1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-2-yl]-4-phenylbenzamide
CID 175034647

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane?
The IUPAC name of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane (CID 158237152) is 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane?
The canonical SMILES for 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane is C.CCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane?
The InChIKey is GFCGTLVBYGYLDL-FYZYNONXSA-N. The full InChI is InChI=1S/C21H22N4O3.CH4/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(26)24-19(21(27)25-28)11-18-12-22-13-23-18;/h3-10,12-13,19,28H,2,11H2,1H3,(H,22,23)(H,24,26)(H,25,27);1H4/t19-;/m0./s1.
What are the key properties of 4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane?
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane has a molecular weight of 394.48 g/mol, XLogP of 3.12, 7 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)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane is sourced from PubChem (CID 158237152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).