N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide

C21H27FN4O3 — CID 122494434

IUPACN-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
SMILESCC(C)(N)C(NC(=O)c1ccc(-c2ccc(CNCCF)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H27FN4O3/c1-21(2,23)18(20(28)26-29)25-19(27)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-24-12-11-22/h3-10,18,24,29H,11-13,23H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGUEZMROUNSZZIZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.75
Rot. Bonds9

About N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide

N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide (PubChem CID 122494434) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
PubChem CID122494434
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC NameN-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
SMILESCC(C)(N)C(NC(=O)c1ccc(-c2ccc(CNCCF)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H27FN4O3/c1-21(2,23)18(20(28)26-29)25-19(27)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-24-12-11-22/h3-10,18,24,29H,11-13,23H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGUEZMROUNSZZIZ-UHFFFAOYSA-N
XLogP1.75
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
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
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide
CID 87310386
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
CID 89047946
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
CID 89048062
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclobutylidenemethyl)benzamide
CID 89047892
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
CID 91509135

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide?
The IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide (CID 122494434) is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide?
The canonical SMILES for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide is CC(C)(N)C(NC(=O)c1ccc(-c2ccc(CNCCF)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide?
The InChIKey is GUEZMROUNSZZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-21(2,23)18(20(28)26-29)25-19(27)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-24-12-11-22/h3-10,18,24,29H,11-13,23H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide?
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide has a molecular weight of 402.47 g/mol, XLogP of 1.75, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 122494434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).