(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide

C20H28N3O2+ — CID 145010715

IUPAC(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC[N+]23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C20H27N3O2/c24-20(22-25)6-5-15-1-3-16(4-2-15)10-21-14-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-6,17-19,21H,7-14H2,(H-,22,24,25)/p+1/b6-5+
InChIKeyHSSRAEABPJPERR-AATRIKPKSA-O
MW342.46 g/mol
LogP2.13
Rot. Bonds6

About (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 145010715) has the molecular formula C20H28N3O2+ and a molecular weight of 342.46 g/mol. Its IUPAC name is (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID145010715
Molecular FormulaC20H28N3O2+
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC[N+]23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C20H27N3O2/c24-20(22-25)6-5-15-1-3-16(4-2-15)10-21-14-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-6,17-19,21H,7-14H2,(H-,22,24,25)/p+1/b6-5+
InChIKeyHSSRAEABPJPERR-AATRIKPKSA-O
XLogP2.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.13
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[1-adamantyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118699484
(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 71600457
(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
N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
CID 75171807
(E)-3-[4-[[1-adamantylmethyl(ethenyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137445153
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022
N-hydroxy-3-[4-[(2-phenoxyethylamino)methyl]phenyl]prop-2-enamide
CID 85390507
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
(E)-N-hydroxy-3-[4-[[2-(2-methyl-2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87310494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide (CID 145010715) is (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNC[N+]23CC4CC(CC(C4)C2)C3)cc1)NO.
What is the InChIKey of (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is HSSRAEABPJPERR-AATRIKPKSA-O. The full InChI is InChI=1S/C20H27N3O2/c24-20(22-25)6-5-15-1-3-16(4-2-15)10-21-14-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-6,17-19,21H,7-14H2,(H-,22,24,25)/p+1/b6-5+.
What are the key properties of (E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 342.46 g/mol, XLogP of 2.13, 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-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 145010715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).