N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide

C22H31ClN4O2 — CID 4556483

IUPACN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C22H31ClN4O2/c1-6-7-13-27(21(29)20(23)16-11-9-8-10-12-16)15-19(28)24-18-14-17(22(2,3)4)25-26(18)5/h8-12,14,20H,6-7,13,15H2,1-5H3,(H,24,28)
InChIKeyRNOLXWSGTXDYGK-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.26
Rot. Bonds8

About N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide (PubChem CID 4556483) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
PubChem CID4556483
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C22H31ClN4O2/c1-6-7-13-27(21(29)20(23)16-11-9-8-10-12-16)15-19(28)24-18-14-17(22(2,3)4)25-26(18)5/h8-12,14,20H,6-7,13,15H2,1-5H3,(H,24,28)
InChIKeyRNOLXWSGTXDYGK-UHFFFAOYSA-N
XLogP4.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.26
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

N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
CID 3621663
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloroacetamide
CID 42740466
(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide
CID 1060774
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 42740512
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloro-N-propylacetamide
CID 1060776
2-[acetyl(butyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740478
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
CID 42740507
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42740482
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42740504
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide
CID 42740387

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide?
The IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide (CID 4556483) is N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide.
What is the SMILES notation for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide?
The canonical SMILES for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)C(Cl)c1ccccc1.
What is the InChIKey of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide?
The InChIKey is RNOLXWSGTXDYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-6-7-13-27(21(29)20(23)16-11-9-8-10-12-16)15-19(28)24-18-14-17(22(2,3)4)25-26(18)5/h8-12,14,20H,6-7,13,15H2,1-5H3,(H,24,28).
What are the key properties of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide?
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide has a molecular weight of 418.97 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide is sourced from PubChem (CID 4556483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).