(E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide

C22H22N2O — CID 11174909

IUPAC(E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3cccnc3c2)cc1
InChIInChI=1S/C22H22N2O/c1-22(2,3)18-10-6-16(7-11-18)8-13-21(25)24-19-12-9-17-5-4-14-23-20(17)15-19/h4-15H,1-3H3,(H,24,25)/b13-8+
InChIKeyDVQXSZAZWBIEPK-MDWZMJQESA-N
MW330.43 g/mol
LogP5.18
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide (PubChem CID 11174909) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide
PubChem CID11174909
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3cccnc3c2)cc1
InChIInChI=1S/C22H22N2O/c1-22(2,3)18-10-6-16(7-11-18)8-13-21(25)24-19-12-9-17-5-4-14-23-20(17)15-19/h4-15H,1-3H3,(H,24,25)/b13-8+
InChIKeyDVQXSZAZWBIEPK-MDWZMJQESA-N
XLogP5.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide (CID 11174909) is (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3cccnc3c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide?
The InChIKey is DVQXSZAZWBIEPK-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22N2O/c1-22(2,3)18-10-6-16(7-11-18)8-13-21(25)24-19-12-9-17-5-4-14-23-20(17)15-19/h4-15H,1-3H3,(H,24,25)/b13-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide has a molecular weight of 330.43 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-quinolin-7-ylprop-2-enamide is sourced from PubChem (CID 11174909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).