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

C25H32ClN3O2 — CID 166626084

IUPAC2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIInChI=1S/C25H32ClN3O2/c1-25(2,3)19-9-11-21(12-10-19)29(22(30)17-26)23(18-13-15-27-16-14-18)24(31)28-20-7-5-4-6-8-20/h9-16,20,23H,4-8,17H2,1-3H3,(H,28,31)
InChIKeyYFOQDIKJFPRHGD-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.14
Rot. Bonds6

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

2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide (PubChem CID 166626084) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide
PubChem CID166626084
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIInChI=1S/C25H32ClN3O2/c1-25(2,3)19-9-11-21(12-10-19)29(22(30)17-26)23(18-13-15-27-16-14-18)24(31)28-20-7-5-4-6-8-20/h9-16,20,23H,4-8,17H2,1-3H3,(H,28,31)
InChIKeyYFOQDIKJFPRHGD-UHFFFAOYSA-N
XLogP5.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.14
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

(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
(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
CID 134817505
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 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide (CID 166626084) is 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide is CC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccncc2)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide?
The InChIKey is YFOQDIKJFPRHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-25(2,3)19-9-11-21(12-10-19)29(22(30)17-26)23(18-13-15-27-16-14-18)24(31)28-20-7-5-4-6-8-20/h9-16,20,23H,4-8,17H2,1-3H3,(H,28,31).
What are the key properties of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide?
2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide has a molecular weight of 442.00 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide is sourced from PubChem (CID 166626084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).