(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide

C21H25FN2O2 — CID 7917923

IUPAC(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
SMILESO=C(/C=C/c1cccc(F)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25FN2O2/c22-18-3-1-2-14(9-18)4-5-19(25)23-24-20(26)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,9,15-17H,6-8,10-13H2,(H,23,25)(H,24,26)/b5-4+
InChIKeyVSPXCXQVOWHYQL-SNAWJCMRSA-N
MW356.44 g/mol
LogP3.59
Rot. Bonds4

About (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide

(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide (PubChem CID 7917923) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
PubChem CID7917923
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
SMILESO=C(/C=C/c1cccc(F)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25FN2O2/c22-18-3-1-2-14(9-18)4-5-19(25)23-24-20(26)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,9,15-17H,6-8,10-13H2,(H,23,25)(H,24,26)/b5-4+
InChIKeyVSPXCXQVOWHYQL-SNAWJCMRSA-N
XLogP3.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Fluorophenyl)-2-adamantyl]acetamide
CID 59336934
2-Fluoro-benzoic acid N'-(adamantane-1-carbonyl)-hydrazide
CID 585110
3-(4-Methylphenyl)-1-adamantanecarbohydrazide
CID 2843886
N'-(2-methylbenzoyl)-1-adamantanecarbohydrazide
CID 2841719
N'-(adamantane-1-carbonyl)benzohydrazide
CID 3325781
N'-[4-(trifluoromethyl)benzoyl]adamantane-1-carbohydrazide
CID 7978693
N'-[1-(1-adamantyl)ethyl]-4-(trifluoromethyl)benzohydrazide
CID 164626898
3-bromo-N'-(2-fluorobenzoyl)adamantane-1-carbohydrazide
CID 4842703
Adamantane-1-carboxylic acid N'-(3-phenyl-propionyl)-hydrazide
CID 3139332
N'-(2-phenylcyclopropanecarbonyl)adamantane-1-carbohydrazide
CID 5286593
N'-(1-adamantyl)-4-(trifluoromethyl)benzohydrazide
CID 164613978
N'-(3-ethyl-1-adamantyl)-4-(trifluoromethyl)benzohydrazide
CID 164624327

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide (CID 7917923) is (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide is O=C(/C=C/c1cccc(F)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide?
The InChIKey is VSPXCXQVOWHYQL-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-18-3-1-2-14(9-18)4-5-19(25)23-24-20(26)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,9,15-17H,6-8,10-13H2,(H,23,25)(H,24,26)/b5-4+.
What are the key properties of (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide?
(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide has a molecular weight of 356.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 7917923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).