(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide

C23H27N3O — CID 6211917

IUPAC(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCC(NC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)25-22(27)7-6-19-14-24-20-4-2-3-5-21(20)26-19/h2-7,14-18H,8-13H2,1H3,(H,25,27)/b7-6+
InChIKeyCZBLHNOMJXRUMF-VOTSOKGWSA-N
MW361.49 g/mol
LogP4.36
Rot. Bonds4

About (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide

(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 6211917) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID6211917
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCC(NC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)25-22(27)7-6-19-14-24-20-4-2-3-5-21(20)26-19/h2-7,14-18H,8-13H2,1H3,(H,25,27)/b7-6+
InChIKeyCZBLHNOMJXRUMF-VOTSOKGWSA-N
XLogP4.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 6306555
(E)-N-(1-hydroxypropan-2-yl)-3-quinoxalin-2-ylprop-2-enamide
CID 78857543
(E)-N-(2-methyl-1-phenylpropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 78813722
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
N-[1-(4-bromophenyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 78775982
(E)-N-[1-(2-chlorophenyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 78773460
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 3301196
(E)-N-(4-methylpentyl)-3-quinoxalin-2-ylprop-2-enamide
CID 33075877
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
(E)-N-propyl-3-quinoxalin-2-ylprop-2-enamide
CID 29292325

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide (CID 6211917) is (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide is CC(NC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is CZBLHNOMJXRUMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H27N3O/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)25-22(27)7-6-19-14-24-20-4-2-3-5-21(20)26-19/h2-7,14-18H,8-13H2,1H3,(H,25,27)/b7-6+.
What are the key properties of (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide?
(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 6211917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).