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

C24H31ClN4O2 — CID 162533728

IUPAC(2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)[C@H](C(=O)NC2CCCCC2)c2ccnnc2)cc1
InChIInChI=1S/C24H31ClN4O2/c1-24(2,3)18-9-11-20(12-10-18)29(21(30)15-25)22(17-13-14-26-27-16-17)23(31)28-19-7-5-4-6-8-19/h9-14,16,19,22H,4-8,15H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyLKLFEZVVJXBBIQ-QFIPXVFZSA-N
MW442.99 g/mol
LogP4.54
Rot. Bonds6

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

(2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide (PubChem CID 162533728) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide
PubChem CID162533728
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name(2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)[C@H](C(=O)NC2CCCCC2)c2ccnnc2)cc1
InChIInChI=1S/C24H31ClN4O2/c1-24(2,3)18-9-11-20(12-10-18)29(21(30)15-25)22(17-13-14-26-27-16-17)23(31)28-19-7-5-4-6-8-19/h9-14,16,19,22H,4-8,15H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyLKLFEZVVJXBBIQ-QFIPXVFZSA-N
XLogP4.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

WO2021219089, INSCoV-110A
CID 162533584
WO2021219089, INSCoV-110A (1)
CID 162371040
2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-4-ylacetamide
CID 166626084
N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
CID 166631727
2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 166633162
WO2021219089, INSCoV-601J
CID 162533820
WO2021219089, INSCoV-601J (2)
CID 162533823
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 24791609
WO2021219089, INSCoV-537
CID 162533700
WO2021219089, INSCoV-538A
CID 162533709
WO2021219089, INSCoV-538A (1)
CID 162533710
WO2021219089, INSCoV-539
CID 162533713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide?
The IUPAC name of (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide (CID 162533728) is (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide.
What is the SMILES notation for (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide?
The canonical SMILES for (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide is CC(C)(C)c1ccc(N(C(=O)CCl)[C@H](C(=O)NC2CCCCC2)c2ccnnc2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide?
The InChIKey is LKLFEZVVJXBBIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-24(2,3)18-9-11-20(12-10-18)29(21(30)15-25)22(17-13-14-26-27-16-17)23(31)28-19-7-5-4-6-8-19/h9-14,16,19,22H,4-8,15H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide?
(2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide has a molecular weight of 442.99 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridazin-4-ylacetamide is sourced from PubChem (CID 162533728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).