(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

C25H24N4O2 — CID 17220501

IUPAC(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)cc1
InChIInChI=1S/C25H24N4O2/c1-4-18-5-10-20(11-6-18)29-27-23-15-17(2)22(16-24(23)28-29)26-25(30)14-9-19-7-12-21(31-3)13-8-19/h5-16H,4H2,1-3H3,(H,26,30)/b14-9+
InChIKeyOJUQWOULQBUTDI-NTEUORMPSA-N
MW412.49 g/mol
LogP4.95
Rot. Bonds6

About (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17220501) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID17220501
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)cc1
InChIInChI=1S/C25H24N4O2/c1-4-18-5-10-20(11-6-18)29-27-23-15-17(2)22(16-24(23)28-29)26-25(30)14-9-19-7-12-21(31-3)13-8-19/h5-16H,4H2,1-3H3,(H,26,30)/b14-9+
InChIKeyOJUQWOULQBUTDI-NTEUORMPSA-N
XLogP4.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 1344869
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
CID 1275862
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1277229
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17219787
(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1369419
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 1395089

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17220501) is (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)cc1.
What is the InChIKey of (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is OJUQWOULQBUTDI-NTEUORMPSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-4-18-5-10-20(11-6-18)29-27-23-15-17(2)22(16-24(23)28-29)26-25(30)14-9-19-7-12-21(31-3)13-8-19/h5-16H,4H2,1-3H3,(H,26,30)/b14-9+.
What are the key properties of (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17220501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).