(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide

C21H28N2O3 — CID 46199389

IUPAC(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
SMILESCOC12CC3CC(CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2
InChIInChI=1S/C21H28N2O3/c1-26-21-11-17-8-18(12-21)10-20(9-17,14-21)22-13-16-4-2-15(3-5-16)6-7-19(24)23-25/h2-7,17-18,22,25H,8-14H2,1H3,(H,23,24)/b7-6+
InChIKeyYBXQVTGMNZXSQF-VOTSOKGWSA-N
MW356.47 g/mol
LogP3.03
Rot. Bonds6

About (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 46199389) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
PubChem CID46199389
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
SMILESCOC12CC3CC(CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2
InChIInChI=1S/C21H28N2O3/c1-26-21-11-17-8-18(12-21)10-20(9-17,14-21)22-13-16-4-2-15(3-5-16)6-7-19(24)23-25/h2-7,17-18,22,25H,8-14H2,1H3,(H,23,24)/b7-6+
InChIKeyYBXQVTGMNZXSQF-VOTSOKGWSA-N
XLogP3.03
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide (CID 46199389) is (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide is COC12CC3CC(CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is YBXQVTGMNZXSQF-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-21-11-17-8-18(12-21)10-20(9-17,14-21)22-13-16-4-2-15(3-5-16)6-7-19(24)23-25/h2-7,17-18,22,25H,8-14H2,1H3,(H,23,24)/b7-6+.
What are the key properties of (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 46199389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).