N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide

C26H28ClN3O2 — CID 166631727

IUPACN-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NCc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C26H28ClN3O2/c1-26(2,3)21-11-13-22(14-12-21)30(23(31)16-27)24(20-10-7-15-28-18-20)25(32)29-17-19-8-5-4-6-9-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,32)
InChIKeyPHLWJDGVYUBGTA-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.01
Rot. Bonds7

About N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide

N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide (PubChem CID 166631727) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
PubChem CID166631727
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC NameN-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NCc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C26H28ClN3O2/c1-26(2,3)21-11-13-22(14-12-21)30(23(31)16-27)24(20-10-7-15-28-18-20)25(32)29-17-19-8-5-4-6-9-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,32)
InChIKeyPHLWJDGVYUBGTA-UHFFFAOYSA-N
XLogP5.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-Diphenyl-propyl)-2-pyridine-3-ylacetamide
CID 11976254
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396343
2,2,2-tribromo-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396357
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)prop-2-enamide
CID 162396341
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide
CID 162396333
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162396334
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopropyl-2-pyridin-3-ylacetamide
CID 162396337
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 162396338
(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide
CID 162396345
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 162396347

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide?
The IUPAC name of N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide (CID 166631727) is N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide?
The canonical SMILES for N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide is CC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NCc2ccccc2)c2cccnc2)cc1.
What is the InChIKey of N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide?
The InChIKey is PHLWJDGVYUBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-26(2,3)21-11-13-22(14-12-21)30(23(31)16-27)24(20-10-7-15-28-18-20)25(32)29-17-19-8-5-4-6-9-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide?
N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide has a molecular weight of 449.98 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 166631727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).