2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide

C21H27N3O5 — CID 2869281

IUPAC2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27N3O5/c1-28-15-3-4-17(29-2)16(8-15)22-18(25)19(26)23-24-20(27)21-9-12-5-13(10-21)7-14(6-12)11-21/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyQBTVZZLUGKEYOR-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide

2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide (PubChem CID 2869281) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
PubChem CID2869281
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27N3O5/c1-28-15-3-4-17(29-2)16(8-15)22-18(25)19(26)23-24-20(27)21-9-12-5-13(10-21)7-14(6-12)11-21/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyQBTVZZLUGKEYOR-UHFFFAOYSA-N
XLogP2.01
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide
CID 140896369
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
N-[2-methoxy-5-(phenylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 23875300
N-(4-amino-2-methoxyphenyl)adamantane-1-carboxamide
CID 5200465
2-amino-N-(2,5-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 114997065
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethoxyphenyl)oxamide
CID 108512002
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591
N'-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)oxamide
CID 44995689
N'-(2,5-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2272409
N-(4-anilino-2-methoxyphenyl)adamantane-1-carboxamide
CID 110179453

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide (CID 2869281) is 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide is COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide?
The InChIKey is QBTVZZLUGKEYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-15-3-4-17(29-2)16(8-15)22-18(25)19(26)23-24-20(27)21-9-12-5-13(10-21)7-14(6-12)11-21/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide?
2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide has a molecular weight of 401.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 2869281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).