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

C21H28N2O3 — CID 73353364

IUPAC(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC23CC4CC(CC(CO)(C4)C2)C3)cc1)NO
InChIInChI=1S/C21H28N2O3/c24-14-20-8-17-7-18(9-20)11-21(10-17,13-20)22-12-16-3-1-15(2-4-16)5-6-19(25)23-26/h1-6,17-18,22,24,26H,7-14H2,(H,23,25)/b6-5+
InChIKeyRHPIANBZPSICNX-AATRIKPKSA-N
MW356.47 g/mol
LogP2.63
Rot. Bonds6

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

(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 73353364) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID73353364
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC23CC4CC(CC(CO)(C4)C2)C3)cc1)NO
InChIInChI=1S/C21H28N2O3/c24-14-20-8-17-7-18(9-20)11-21(10-17,13-20)22-12-16-3-1-15(2-4-16)5-6-19(25)23-26/h1-6,17-18,22,24,26H,7-14H2,(H,23,25)/b6-5+
InChIKeyRHPIANBZPSICNX-AATRIKPKSA-N
XLogP2.63
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.63
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-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 71600457
(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199390
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[1-adamantyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118699484
(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-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 145010715
N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
CID 75171807
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide (CID 73353364) is (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CNC23CC4CC(CC(CO)(C4)C2)C3)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is RHPIANBZPSICNX-AATRIKPKSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-14-20-8-17-7-18(9-20)11-21(10-17,13-20)22-12-16-3-1-15(2-4-16)5-6-19(25)23-26/h1-6,17-18,22,24,26H,7-14H2,(H,23,25)/b6-5+.
What are the key properties of (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 73353364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).