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

C22H30N2O3 — CID 46199390

IUPAC(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCOC12CC3CC(CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2
InChIInChI=1S/C22H30N2O3/c1-2-27-22-12-18-9-19(13-22)11-21(10-18,15-22)23-14-17-5-3-16(4-6-17)7-8-20(25)24-26/h3-8,18-19,23,26H,2,9-15H2,1H3,(H,24,25)/b8-7+
InChIKeyIIGFROMLWQXTPL-BQYQJAHWSA-N
MW370.49 g/mol
LogP3.42
Rot. Bonds7

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

(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 46199390) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID46199390
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCOC12CC3CC(CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2
InChIInChI=1S/C22H30N2O3/c1-2-27-22-12-18-9-19(13-22)11-21(10-18,15-22)23-14-17-5-3-16(4-6-17)7-8-20(25)24-26/h3-8,18-19,23,26H,2,9-15H2,1H3,(H,24,25)/b8-7+
InChIKeyIIGFROMLWQXTPL-BQYQJAHWSA-N
XLogP3.42
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.42
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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Related Compounds

(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
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
(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-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
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
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 46199390) is (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCOC12CC3CC(CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is IIGFROMLWQXTPL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-27-22-12-18-9-19(13-22)11-21(10-18,15-22)23-14-17-5-3-16(4-6-17)7-8-20(25)24-26/h3-8,18-19,23,26H,2,9-15H2,1H3,(H,24,25)/b8-7+.
What are the key properties of (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 370.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46199390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).