(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide

C23H20N6O2 — CID 58674607

IUPAC(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESCCc1cccc(NC(=O)/C=C/c2cccc(Oc3ccnc(-c4nn[nH]n4)c3)c2)c1
InChIInChI=1S/C23H20N6O2/c1-2-16-5-3-7-18(13-16)25-22(30)10-9-17-6-4-8-19(14-17)31-20-11-12-24-21(15-20)23-26-28-29-27-23/h3-15H,2H2,1H3,(H,25,30)(H,26,27,28,29)/b10-9+
InChIKeyJQPKWRLOPNPNGO-MDZDMXLPSA-N
MW412.45 g/mol
LogP4.27
Rot. Bonds7

About (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide

(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 58674607) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID58674607
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESCCc1cccc(NC(=O)/C=C/c2cccc(Oc3ccnc(-c4nn[nH]n4)c3)c2)c1
InChIInChI=1S/C23H20N6O2/c1-2-16-5-3-7-18(13-16)25-22(30)10-9-17-6-4-8-19(14-17)31-20-11-12-24-21(15-20)23-26-28-29-27-23/h3-15H,2H2,1H3,(H,25,30)(H,26,27,28,29)/b10-9+
InChIKeyJQPKWRLOPNPNGO-MDZDMXLPSA-N
XLogP4.27
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-iodophenyl)prop-2-enamide
CID 11584315
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 58674534
(E)-3-(3-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2591543
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide
CID 68682990
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 68686739
3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 91257705
5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 58674300
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
N-[[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926513
4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11720013

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide (CID 58674607) is (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide is CCc1cccc(NC(=O)/C=C/c2cccc(Oc3ccnc(-c4nn[nH]n4)c3)c2)c1.
What is the InChIKey of (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is JQPKWRLOPNPNGO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-2-16-5-3-7-18(13-16)25-22(30)10-9-17-6-4-8-19(14-17)31-20-11-12-24-21(15-20)23-26-28-29-27-23/h3-15H,2H2,1H3,(H,25,30)(H,26,27,28,29)/b10-9+.
What are the key properties of (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 412.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 58674607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).