N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide

C21H26N2O3 — CID 46199699

IUPACN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide
SMILESO=C(/C=C/c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C21H26N2O3/c24-19(23-26)6-5-14-1-3-15(4-2-14)13-22-20(25)21-10-16-7-17(11-21)9-18(8-16)12-21/h1-6,16-18,26H,7-13H2,(H,22,25)(H,23,24)/b6-5+
InChIKeyCSIXFHQZTWSIOL-AATRIKPKSA-N
MW354.45 g/mol
LogP3.04
Rot. Bonds5

About N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide

N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide (PubChem CID 46199699) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide
PubChem CID46199699
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide
SMILESO=C(/C=C/c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)NO
InChIInChI=1S/C21H26N2O3/c24-19(23-26)6-5-14-1-3-15(4-2-14)13-22-20(25)21-10-16-7-17(11-21)9-18(8-16)12-21/h1-6,16-18,26H,7-13H2,(H,22,25)(H,23,24)/b6-5+
InChIKeyCSIXFHQZTWSIOL-AATRIKPKSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.04
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
N-phenethyladamantane-1-carboxamide
CID 2787235
3-N-hydroxy-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 71680913
(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
N-[(adamantan-1-yl)methyl]benzamide
CID 3452818
N-(1-adamantylmethyl)-2-methylbenzamide
CID 8923919
4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
CID 145865296
N-hydroxy-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11323577

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide (CID 46199699) is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide is O=C(/C=C/c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)NO.
What is the InChIKey of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is CSIXFHQZTWSIOL-AATRIKPKSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-19(23-26)6-5-14-1-3-15(4-2-14)13-22-20(25)21-10-16-7-17(11-21)9-18(8-16)12-21/h1-6,16-18,26H,7-13H2,(H,22,25)(H,23,24)/b6-5+.
What are the key properties of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide?
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 46199699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).