(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide

C21H27FN2O2 — CID 118699494

IUPAC(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1)NO
InChIInChI=1S/C21H27FN2O2/c22-19-8-14(2-4-20(25)24-26)1-3-18(19)12-23-13-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,8,15-17,23,26H,5-7,9-13H2,(H,24,25)/b4-2+
InChIKeyAZODTJZLKVAKDP-DUXPYHPUSA-N
MW358.46 g/mol
LogP3.65
Rot. Bonds6

About (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide (PubChem CID 118699494) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
PubChem CID118699494
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1)NO
InChIInChI=1S/C21H27FN2O2/c22-19-8-14(2-4-20(25)24-26)1-3-18(19)12-23-13-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,8,15-17,23,26H,5-7,9-13H2,(H,24,25)/b4-2+
InChIKeyAZODTJZLKVAKDP-DUXPYHPUSA-N
XLogP3.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-Hydroxy-3-(4-((methyl(tricyclo(3.3.1.13,7)dec-1-ylmethyl)amino)methyl)phenyl)-2-propenamide
CID 90479372
Bavarostat
CID 134812690
(E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 45257238
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199539
(e)-3-(4-((((3r,5r,7r)-adamantan-1-ylmethyl)(methyl)amino)methyl)-phenyl)-N-hydroxyacrylamide
CID 46199695
(E)-N-hydroxy-3-[4-[(3-tricyclo[3.3.1.03,7]nonanylmethylamino)methyl]phenyl]prop-2-enamide
CID 46200169
(E)-N-hydroxy-3-[4-[[1-(3-tricyclo[3.3.1.03,7]nonanyl)ethylamino]methyl]phenyl]prop-2-enamide
CID 73353363
(E)-N-hydroxy-3-[4-[(3-phenylpropylamino)methyl]phenyl]prop-2-enamide
CID 11088199
(2E)-3-{4-[(adamant-1-ylamino)methyl]phenyl}-N-hydroxy acrylamide
CID 46199387
(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199391
(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199537
(E)-N-hydroxy-3-[4-[[(3-phenyl-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
CID 46199538

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide (CID 118699494) is (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1)NO.
What is the InChIKey of (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
The InChIKey is AZODTJZLKVAKDP-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H27FN2O2/c22-19-8-14(2-4-20(25)24-26)1-3-18(19)12-23-13-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,8,15-17,23,26H,5-7,9-13H2,(H,24,25)/b4-2+.
What are the key properties of (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide has a molecular weight of 358.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118699494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).