4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide

C24H34N4O4 — CID 166062740

IUPAC4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCC(=O)NO)cc1)(C3)C2
InChIInChI=1S/C24H34N4O4/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)27-21(31)26-18-7-5-17(6-8-18)20(30)25-9-3-4-19(29)28-32/h5-8,16,32H,3-4,9-15H2,1-2H3,(H,25,30)(H,28,29)(H2,26,27,31)
InChIKeyNTEYMHMAHMRCDR-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.57
Rot. Bonds7

About 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide

4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide (PubChem CID 166062740) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
PubChem CID166062740
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCC(=O)NO)cc1)(C3)C2
InChIInChI=1S/C24H34N4O4/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)27-21(31)26-18-7-5-17(6-8-18)20(30)25-9-3-4-19(29)28-32/h5-8,16,32H,3-4,9-15H2,1-2H3,(H,25,30)(H,28,29)(H2,26,27,31)
InChIKeyNTEYMHMAHMRCDR-UHFFFAOYSA-N
XLogP3.57
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800776
4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062812
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776
1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
CID 3352396
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
CID 177382210
1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea
CID 175461156
N-[1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]benzoyl]piperidin-4-yl]propanamide
CID 156780893
(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
CID 175948810
(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
CID 177382199
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
CID 166062751

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide (CID 166062740) is 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide is CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCC(=O)NO)cc1)(C3)C2.
What is the InChIKey of 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
The InChIKey is NTEYMHMAHMRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)27-21(31)26-18-7-5-17(6-8-18)20(30)25-9-3-4-19(29)28-32/h5-8,16,32H,3-4,9-15H2,1-2H3,(H,25,30)(H,28,29)(H2,26,27,31).
What are the key properties of 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide is sourced from PubChem (CID 166062740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).