3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide

C26H27N3O2 — CID 55782478

IUPAC3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)cc1
InChIInChI=1S/C26H27N3O2/c1-26(2,3)21-13-10-19(11-14-21)12-15-24(30)29-22-9-6-7-20(17-22)25(31)28-18-23-8-4-5-16-27-23/h4-17H,18H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyRZPMRFYQBPLFLS-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.96
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide

3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 55782478) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID55782478
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)cc1
InChIInChI=1S/C26H27N3O2/c1-26(2,3)21-13-10-19(11-14-21)12-15-24(30)29-22-9-6-7-20(17-22)25(31)28-18-23-8-4-5-16-27-23/h4-17H,18H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyRZPMRFYQBPLFLS-UHFFFAOYSA-N
XLogP4.96
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.96
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

3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 98827364
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide
CID 68870920
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
CID 60617200
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 17297031
3-(cyclopropylcarbamoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 47041310
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
3,5-diacetamido-N-(pyridin-2-ylmethyl)benzamide
CID 18107560
3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)prop-2-enamide
CID 76617235

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide (CID 55782478) is 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide is CC(C)(C)c1ccc(C=CC(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is RZPMRFYQBPLFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-26(2,3)21-13-10-19(11-14-21)12-15-24(30)29-22-9-6-7-20(17-22)25(31)28-18-23-8-4-5-16-27-23/h4-17H,18H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide?
3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 413.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 55782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).