(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C22H30N2O2 — CID 46199391

IUPAC(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC12CC3CC(C)(C1)CC(NCc1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIInChI=1S/C22H30N2O2/c1-20-9-18-10-21(2,13-20)15-22(11-18,14-20)23-12-17-5-3-16(4-6-17)7-8-19(25)24-26/h3-8,18,23,26H,9-15H2,1-2H3,(H,24,25)/b8-7+
InChIKeyJIHCJWRDPIDHTK-BQYQJAHWSA-N
MW354.49 g/mol
LogP4.04
Rot. Bonds5

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

(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 46199391) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID46199391
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC12CC3CC(C)(C1)CC(NCc1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIInChI=1S/C22H30N2O2/c1-20-9-18-10-21(2,13-20)15-22(11-18,14-20)23-12-17-5-3-16(4-6-17)7-8-19(25)24-26/h3-8,18,23,26H,9-15H2,1-2H3,(H,24,25)/b8-7+
InChIKeyJIHCJWRDPIDHTK-BQYQJAHWSA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.04
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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Related Compounds

(2E)-N-Hydroxy-3-(4-((methyl(tricyclo(3.3.1.13,7)dec-1-ylmethyl)amino)methyl)phenyl)-2-propenamide
CID 90479372
Bavarostat
CID 134812690
(E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 45257238
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199539
(e)-3-(4-((((3r,5r,7r)-adamantan-1-ylmethyl)(methyl)amino)methyl)-phenyl)-N-hydroxyacrylamide
CID 46199695
(E)-N-hydroxy-3-[4-[(3-tricyclo[3.3.1.03,7]nonanylmethylamino)methyl]phenyl]prop-2-enamide
CID 46200169
(E)-N-hydroxy-3-[4-[[1-(3-tricyclo[3.3.1.03,7]nonanyl)ethylamino]methyl]phenyl]prop-2-enamide
CID 73353363
(E)-N-hydroxy-3-[4-[(3-phenylpropylamino)methyl]phenyl]prop-2-enamide
CID 11088199
(2E)-3-{4-[(adamant-1-ylamino)methyl]phenyl}-N-hydroxy acrylamide
CID 46199387
(E)-N-hydroxy-3-[4-[[(3-hydroxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
CID 46199388
(E)-N-hydroxy-3-[4-[[(3-methoxy-1-adamantyl)amino]methyl]phenyl]prop-2-enamide
CID 46199389
(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199390

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 46199391) is (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CC12CC3CC(C)(C1)CC(NCc1ccc(/C=C/C(=O)NO)cc1)(C3)C2.
What is the InChIKey of (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is JIHCJWRDPIDHTK-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-20-9-18-10-21(2,13-20)15-22(11-18,14-20)23-12-17-5-3-16(4-6-17)7-8-19(25)24-26/h3-8,18,23,26H,9-15H2,1-2H3,(H,24,25)/b8-7+.
What are the key properties of (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 354.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46199391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).