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

C27H28N2O2 — CID 17232322

IUPAC4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H28N2O2/c1-19-8-10-20(11-9-19)12-17-25(30)28-23-6-5-7-24(18-23)29-26(31)21-13-15-22(16-14-21)27(2,3)4/h5-18H,1-4H3,(H,28,30)(H,29,31)/b17-12+
InChIKeyYRJHGCVFDCDFDS-SFQUDFHCSA-N
MW412.53 g/mol
LogP6.20
Rot. Bonds5

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

4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide (PubChem CID 17232322) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
PubChem CID17232322
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H28N2O2/c1-19-8-10-20(11-9-19)12-17-25(30)28-23-6-5-7-24(18-23)29-26(31)21-13-15-22(16-14-21)27(2,3)4/h5-18H,1-4H3,(H,28,30)(H,29,31)/b17-12+
InChIKeyYRJHGCVFDCDFDS-SFQUDFHCSA-N
XLogP6.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(E)-3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 6146604
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520708
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)prop-2-enamide
CID 76617235
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide (CID 17232322) is 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide is Cc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The InChIKey is YRJHGCVFDCDFDS-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-8-10-20(11-9-19)12-17-25(30)28-23-6-5-7-24(18-23)29-26(31)21-13-15-22(16-14-21)27(2,3)4/h5-18H,1-4H3,(H,28,30)(H,29,31)/b17-12+.
What are the key properties of 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide is sourced from PubChem (CID 17232322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).