N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

C22H28FN3O4 — CID 46799227

IUPACN-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28FN3O4/c1-13(30-18-5-3-2-4-17(18)23)20(28)26-25-19(27)12-24-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyAIEPQNISZQFLIL-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.07
Rot. Bonds6

About N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 46799227) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID46799227
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28FN3O4/c1-13(30-18-5-3-2-4-17(18)23)20(28)26-25-19(27)12-24-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyAIEPQNISZQFLIL-UHFFFAOYSA-N
XLogP2.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 7910846
2-(2-fluorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 47102861
N-[2-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 41410915
N'-(2-cyclopent-2-en-1-ylacetyl)-2-(2-fluorophenoxy)propanehydrazide
CID 46653754
2-(2-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195433
(2R)-N'-[2-(4-bromophenyl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 7910909
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449
4-chloro-N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]pyridine-2-carboxamide
CID 24546305
N'-[2-(4-ethylphenoxy)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 78565397
N'-[2-(2-fluorophenoxy)propanoyl]cyclobutanecarbohydrazide
CID 18158775
N'-[2-(2-tert-butylphenoxy)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 46653812
(2S)-N'-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 7927413

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (CID 46799227) is N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is CC(Oc1ccccc1F)C(=O)NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is AIEPQNISZQFLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-13(30-18-5-3-2-4-17(18)23)20(28)26-25-19(27)12-24-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 46799227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).