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

C21H28N2O2 — CID 46199539

IUPAC(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C21H28N2O2/c24-20(23-25)6-5-15-1-3-16(4-2-15)13-22-14-21-10-17-7-18(11-21)9-19(8-17)12-21/h1-6,17-19,22,25H,7-14H2,(H,23,24)/b6-5+
InChIKeyNGLDDIIVHRYURD-AATRIKPKSA-N
MW340.47 g/mol
LogP3.51
Rot. Bonds6

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

(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 46199539) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID46199539
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C21H28N2O2/c24-20(23-25)6-5-15-1-3-16(4-2-15)13-22-14-21-10-17-7-18(11-21)9-19(8-17)12-21/h1-6,17-19,22,25H,7-14H2,(H,23,24)/b6-5+
InChIKeyNGLDDIIVHRYURD-AATRIKPKSA-N
XLogP3.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide (CID 46199539) is (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO.
What is the InChIKey of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NGLDDIIVHRYURD-AATRIKPKSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(23-25)6-5-15-1-3-16(4-2-15)13-22-14-21-10-17-7-18(11-21)9-19(8-17)12-21/h1-6,17-19,22,25H,7-14H2,(H,23,24)/b6-5+.
What are the key properties of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 340.47 g/mol, XLogP of 3.51, 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]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46199539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).