N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide

C22H23N3O2 — CID 76884363

IUPACN-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCc1ccc(OCCCCNC(=O)C=Cc2cnc3ccccc3n2)cc1
InChIInChI=1S/C22H23N3O2/c1-17-8-11-19(12-9-17)27-15-5-4-14-23-22(26)13-10-18-16-24-20-6-2-3-7-21(20)25-18/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,23,26)
InChIKeyPYBIUHYNEFJBPT-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.93
Rot. Bonds8

About N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide

N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 76884363) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID76884363
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCc1ccc(OCCCCNC(=O)C=Cc2cnc3ccccc3n2)cc1
InChIInChI=1S/C22H23N3O2/c1-17-8-11-19(12-9-17)27-15-5-4-14-23-22(26)13-10-18-16-24-20-6-2-3-7-21(20)25-18/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,23,26)
InChIKeyPYBIUHYNEFJBPT-UHFFFAOYSA-N
XLogP3.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]amino]hexanoate
CID 31541090
(E)-N-propyl-3-quinoxalin-2-ylprop-2-enamide
CID 29292325
(E)-N-(4-methylpentyl)-3-quinoxalin-2-ylprop-2-enamide
CID 33075877
(E)-N-[3-(pyridin-2-ylamino)propyl]-3-quinoxalin-2-ylprop-2-enamide
CID 75533565
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
N-prop-2-enyl-3-quinoxalin-2-ylprop-2-enamide
CID 4883206
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-quinoxalin-2-ylprop-2-enamide
CID 103598498
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
2-(4-chlorophenoxy)ethyl (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2127821
(E)-N-(1-hydroxypropan-2-yl)-3-quinoxalin-2-ylprop-2-enamide
CID 78857543
(E)-N-(2-methylbutan-2-yl)-3-quinoxalin-2-ylprop-2-enamide
CID 2447060
(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide
CID 134013589

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide (CID 76884363) is N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide is Cc1ccc(OCCCCNC(=O)C=Cc2cnc3ccccc3n2)cc1.
What is the InChIKey of N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is PYBIUHYNEFJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-17-8-11-19(12-9-17)27-15-5-4-14-23-22(26)13-10-18-16-24-20-6-2-3-7-21(20)25-18/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,23,26).
What are the key properties of N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide?
N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 76884363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).