2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide

C26H31ClN4O2 — CID 162533713

IUPAC2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cncc(C#N)c2)cc1
InChIInChI=1S/C26H31ClN4O2/c1-26(2,3)20-9-11-22(12-10-20)31(23(32)14-27)24(19-13-18(15-28)16-29-17-19)25(33)30-21-7-5-4-6-8-21/h9-13,16-17,21,24H,4-8,14H2,1-3H3,(H,30,33)
InChIKeyFBSAZGAQQUCLFW-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.01
Rot. Bonds6

About 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide

2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide (PubChem CID 162533713) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide
PubChem CID162533713
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cncc(C#N)c2)cc1
InChIInChI=1S/C26H31ClN4O2/c1-26(2,3)20-9-11-22(12-10-20)31(23(32)14-27)24(19-13-18(15-28)16-29-17-19)25(33)30-21-7-5-4-6-8-21/h9-13,16-17,21,24H,4-8,14H2,1-3H3,(H,30,33)
InChIKeyFBSAZGAQQUCLFW-UHFFFAOYSA-N
XLogP5.01
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide?
The IUPAC name of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide (CID 162533713) is 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide?
The canonical SMILES for 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide is CC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cncc(C#N)c2)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide?
The InChIKey is FBSAZGAQQUCLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-26(2,3)20-9-11-22(12-10-20)31(23(32)14-27)24(19-13-18(15-28)16-29-17-19)25(33)30-21-7-5-4-6-8-21/h9-13,16-17,21,24H,4-8,14H2,1-3H3,(H,30,33).
What are the key properties of 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide?
2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide has a molecular weight of 467.01 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-(5-cyano-3-pyridinyl)-N-cyclohexylacetamide is sourced from PubChem (CID 162533713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).