N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide

C22H28N2O4 — CID 75171807

IUPACN-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(CNC(=O)CC2C3CC4CC2CC(O)(C4)C3)cc1)NO
InChIInChI=1S/C22H28N2O4/c25-20(24-28)6-5-14-1-3-15(4-2-14)13-23-21(26)9-19-17-7-16-8-18(19)12-22(27,10-16)11-17/h1-6,16-19,27-28H,7-13H2,(H,23,26)(H,24,25)
InChIKeyXYSGAPLGQHBQIM-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.40
Rot. Bonds6

About N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide

N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 75171807) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID75171807
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(CNC(=O)CC2C3CC4CC2CC(O)(C4)C3)cc1)NO
InChIInChI=1S/C22H28N2O4/c25-20(24-28)6-5-14-1-3-15(4-2-14)13-23-21(26)9-19-17-7-16-8-18(19)12-22(27,10-16)11-17/h1-6,16-19,27-28H,7-13H2,(H,23,26)(H,24,25)
InChIKeyXYSGAPLGQHBQIM-UHFFFAOYSA-N
XLogP2.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.40
H-Bond Donors ≤ 54
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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Related Compounds

(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 145010715
(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
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199390
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
(E)-3-[4-[[1-adamantylmethyl(ethenyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137445153
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 118699503
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057744

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide (CID 75171807) is N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc(CNC(=O)CC2C3CC4CC2CC(O)(C4)C3)cc1)NO.
What is the InChIKey of N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XYSGAPLGQHBQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20(24-28)6-5-14-1-3-15(4-2-14)13-23-21(26)9-19-17-7-16-8-18(19)12-22(27,10-16)11-17/h1-6,16-19,27-28H,7-13H2,(H,23,26)(H,24,25).
What are the key properties of N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide?
N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 75171807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).