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

C22H30N2O2 — CID 46199695

IUPAC(E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C22H30N2O2/c25-21(24-26)6-5-16-1-3-17(4-2-16)15-23-8-7-22-12-18-9-19(13-22)11-20(10-18)14-22/h1-6,18-20,23,26H,7-15H2,(H,24,25)/b6-5+
InChIKeySKDPBLAJPMMTOI-AATRIKPKSA-N
MW354.49 g/mol
LogP3.90
Rot. Bonds7

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

(E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 46199695) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID46199695
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C22H30N2O2/c25-21(24-26)6-5-16-1-3-17(4-2-16)15-23-8-7-22-12-18-9-19(13-22)11-20(10-18)14-22/h1-6,18-20,23,26H,7-15H2,(H,24,25)/b6-5+
InChIKeySKDPBLAJPMMTOI-AATRIKPKSA-N
XLogP3.90
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 46199695) is (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNCCC23CC4CC(CC(C4)C2)C3)cc1)NO.
What is the InChIKey of (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is SKDPBLAJPMMTOI-AATRIKPKSA-N. The full InChI is InChI=1S/C22H30N2O2/c25-21(24-26)6-5-16-1-3-17(4-2-16)15-23-8-7-22-12-18-9-19(13-22)11-20(10-18)14-22/h1-6,18-20,23,26H,7-15H2,(H,24,25)/b6-5+.
What are the key properties of (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 354.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(1-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46199695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).