N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C24H31N3O5 — CID 17478620

IUPACN-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H31N3O5/c1-13(2)20(25-23(30)24-9-14-5-15(10-24)7-16(6-14)11-24)22(29)27-26-21(28)17-3-4-18-19(8-17)32-12-31-18/h3-4,8,13-16,20H,5-7,9-12H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyGAHWBQFXQKKVAV-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.53
Rot. Bonds5

About N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 17478620) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID17478620
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H31N3O5/c1-13(2)20(25-23(30)24-9-14-5-15(10-24)7-16(6-14)11-24)22(29)27-26-21(28)17-3-4-18-19(8-17)32-12-31-18/h3-4,8,13-16,20H,5-7,9-12H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyGAHWBQFXQKKVAV-UHFFFAOYSA-N
XLogP2.53
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55935949
N-[1-(1-adamantyl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5129251
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 39381189
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
CID 7462613
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 77038854
N'-(2-naphthalen-2-yloxypropanoyl)-1,3-benzodioxole-5-carbohydrazide
CID 43003657
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 17478620) is N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is GAHWBQFXQKKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-13(2)20(25-23(30)24-9-14-5-15(10-24)7-16(6-14)11-24)22(29)27-26-21(28)17-3-4-18-19(8-17)32-12-31-18/h3-4,8,13-16,20H,5-7,9-12H2,1-2H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 17478620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).