N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide

C28H36N4O2 — CID 4665313

IUPACN-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H36N4O2/c1-5-6-9-18-27(34)31(20-22-14-10-7-11-15-22)21-26(33)29-25-19-24(28(2,3)4)30-32(25)23-16-12-8-13-17-23/h7-8,10-17,19H,5-6,9,18,20-21H2,1-4H3,(H,29,33)
InChIKeyVUWBLRNCZPUIGR-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.72
Rot. Bonds10

About N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide

N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide (PubChem CID 4665313) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide
PubChem CID4665313
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H36N4O2/c1-5-6-9-18-27(34)31(20-22-14-10-7-11-15-22)21-26(33)29-25-19-24(28(2,3)4)30-32(25)23-16-12-8-13-17-23/h7-8,10-17,19H,5-6,9,18,20-21H2,1-4H3,(H,29,33)
InChIKeyVUWBLRNCZPUIGR-UHFFFAOYSA-N
XLogP5.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 1060840
2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740989
2-[benzyl(ethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740988
2-[benzyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740945
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 42740947
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
CID 4216357
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 4214119
2-[butyl-(2-methoxyacetyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733145
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide?
The IUPAC name of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide (CID 4665313) is N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide?
The canonical SMILES for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide is CCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide?
The InChIKey is VUWBLRNCZPUIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-5-6-9-18-27(34)31(20-22-14-10-7-11-15-22)21-26(33)29-25-19-24(28(2,3)4)30-32(25)23-16-12-8-13-17-23/h7-8,10-17,19H,5-6,9,18,20-21H2,1-4H3,(H,29,33).
What are the key properties of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide?
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide has a molecular weight of 460.62 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 4665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).