4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

C27H28N2O3 — CID 17235009

IUPAC4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)21-10-8-20(9-11-21)26(31)29-23-14-12-22(13-15-23)28-25(30)18-7-19-5-16-24(32-4)17-6-19/h5-18H,1-4H3,(H,28,30)(H,29,31)/b18-7+
InChIKeyWASYCGNBESOWDZ-CNHKJKLMSA-N
MW428.53 g/mol
LogP5.90
Rot. Bonds6

About 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide (PubChem CID 17235009) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
PubChem CID17235009
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)21-10-8-20(9-11-21)26(31)29-23-14-12-22(13-15-23)28-25(30)18-7-19-5-16-24(32-4)17-6-19/h5-18H,1-4H3,(H,28,30)(H,29,31)/b18-7+
InChIKeyWASYCGNBESOWDZ-CNHKJKLMSA-N
XLogP5.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
(E)-3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 6146604
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17234965
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide (CID 17235009) is 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide is COc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The InChIKey is WASYCGNBESOWDZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)21-10-8-20(9-11-21)26(31)29-23-14-12-22(13-15-23)28-25(30)18-7-19-5-16-24(32-4)17-6-19/h5-18H,1-4H3,(H,28,30)(H,29,31)/b18-7+.
What are the key properties of 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide has a molecular weight of 428.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide is sourced from PubChem (CID 17235009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).