(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C20H25ClN2O2 — CID 71600457

IUPAC(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC23C[C@@H]4C[C@@H](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+/t16-,17+,19?,20?
InChIKeyLJHIJFDWCLDXSN-NVBHUSKCSA-N
MW360.88 g/mol
LogP3.62
Rot. Bonds5

About (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 71600457) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID71600457
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88 g/mol
Exact Mass360.16
IUPAC Name(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC23C[C@@H]4C[C@@H](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+/t16-,17+,19?,20?
InChIKeyLJHIJFDWCLDXSN-NVBHUSKCSA-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

(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
CID 73353364
(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199390
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 145010715
(E)-3-[4-[[1-adamantyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118699484
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
CID 75171807
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
(E)-3-[4-[[1-adamantylmethyl(ethenyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137445153

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 71600457) is (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNC23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1)NO.
What is the InChIKey of (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is LJHIJFDWCLDXSN-NVBHUSKCSA-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+/t16-,17+,19?,20?.
What are the key properties of (E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[[(5S,7R)-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-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 71600457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).