N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide

C21H24ClFN2O2 — CID 85019516

IUPACN'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide
SMILESO=C(C=Cc1ccc(F)c(Cl)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClFN2O2/c22-17-8-13(1-3-18(17)23)2-4-19(26)24-25-20(27)12-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,14-16H,5-7,9-12H2,(H,24,26)(H,25,27)
InChIKeyYNCXUGWYDIFKIS-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.25
Rot. Bonds4

About N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide

N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide (PubChem CID 85019516) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide
PubChem CID85019516
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC NameN'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide
SMILESO=C(C=Cc1ccc(F)c(Cl)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClFN2O2/c22-17-8-13(1-3-18(17)23)2-4-19(26)24-25-20(27)12-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,14-16H,5-7,9-12H2,(H,24,26)(H,25,27)
InChIKeyYNCXUGWYDIFKIS-UHFFFAOYSA-N
XLogP4.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.25
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

(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 7917923
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
N'-[2-(1-adamantyl)acetyl]-2-chloro-6-fluorobenzohydrazide
CID 7917872
(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 114630878
(E)-N'-[2-(1-adamantyl)acetyl]-3-(1-benzofuran-2-yl)prop-2-enehydrazide
CID 34056983
(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083384
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
N'-[2-(1-adamantyl)acetyl]-3-(3,4-difluorophenyl)propanehydrazide
CID 55605333
2-(1-adamantyl)-N'-(4-chloro-2-fluorophenyl)sulfonylacetohydrazide
CID 8616537
2-(1-adamantyl)-N-(3,5-dichlorophenyl)acetamide
CID 3436472
N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26177283
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide (CID 85019516) is N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide is O=C(C=Cc1ccc(F)c(Cl)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide?
The InChIKey is YNCXUGWYDIFKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c22-17-8-13(1-3-18(17)23)2-4-19(26)24-25-20(27)12-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,14-16H,5-7,9-12H2,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide?
N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide has a molecular weight of 390.89 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 85019516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).