(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide

C25H28N4O2 — CID 155007810

IUPAC(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide
SMILESCn1nnc(-c2ccc(OC3CCCCC3)cc2)c1CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-29-23(18-26-24(30)17-12-19-8-4-2-5-9-19)25(27-28-29)20-13-15-22(16-14-20)31-21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3,(H,26,30)/b17-12+
InChIKeyHULWXPRUSZTXEV-SFQUDFHCSA-N
MW416.53 g/mol
LogP4.52
Rot. Bonds7

About (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 155007810) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide
PubChem CID155007810
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide
SMILESCn1nnc(-c2ccc(OC3CCCCC3)cc2)c1CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-29-23(18-26-24(30)17-12-19-8-4-2-5-9-19)25(27-28-29)20-13-15-22(16-14-20)31-21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3,(H,26,30)/b17-12+
InChIKeyHULWXPRUSZTXEV-SFQUDFHCSA-N
XLogP4.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide (CID 155007810) is (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide is Cn1nnc(-c2ccc(OC3CCCCC3)cc2)c1CNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is HULWXPRUSZTXEV-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-29-23(18-26-24(30)17-12-19-8-4-2-5-9-19)25(27-28-29)20-13-15-22(16-14-20)31-21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3,(H,26,30)/b17-12+.
What are the key properties of (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 155007810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).