(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C20H25ClN2O2 — CID 46199537

IUPAC(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC23CC4CC(CC(Cl)(C4)C2)C3)cc1)NO
InChIInChI=1S/C20H25ClN2O2/c21-19-8-16-7-17(9-19)11-20(10-16,13-19)22-12-15-3-1-14(2-4-15)5-6-18(24)23-25/h1-6,16-17,22,25H,7-13H2,(H,23,24)/b6-5+
InChIKeyLJHIJFDWCLDXSN-AATRIKPKSA-N
MW360.88 g/mol
LogP3.62
Rot. Bonds5

About (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 46199537) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID46199537
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88 g/mol
Exact Mass360.16
IUPAC Name(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC23CC4CC(CC(Cl)(C4)C2)C3)cc1)NO
InChIInChI=1S/C20H25ClN2O2/c21-19-8-16-7-17(9-19)11-20(10-16,13-19)22-12-15-3-1-14(2-4-15)5-6-18(24)23-25/h1-6,16-17,22,25H,7-13H2,(H,23,24)/b6-5+
InChIKeyLJHIJFDWCLDXSN-AATRIKPKSA-N
XLogP3.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
(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
(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)-N-hydroxy-3-[4-[[(3-phenyl-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
CID 46199538
(E)-3-[4-[(2-adamantylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46200016
(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
CID 73353364
(E)-3-[4-[(1-adamantylmethylamino)methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 118699494
(E)-3-[4-[[(3-fluoro-1-adamantyl)methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 73347298
4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-N-hydroxybenzamide
CID 141733185

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 46199537) is (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNC23CC4CC(CC(Cl)(C4)C2)C3)cc1)NO.
What is the InChIKey of (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is LJHIJFDWCLDXSN-AATRIKPKSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c21-19-8-16-7-17(9-19)11-20(10-16,13-19)22-12-15-3-1-14(2-4-15)5-6-18(24)23-25/h1-6,16-17,22,25H,7-13H2,(H,23,24)/b6-5+.
What are the key properties of (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 360.88 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3-chloro-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46199537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).