2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide

C20H28BrN5O3 — CID 42740680

IUPAC2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H28BrN5O3/c1-20(2,3)16-12-17(25(4)24-16)23-18(27)13-26(9-10-29-5)19(28)22-15-8-6-7-14(21)11-15/h6-8,11-12H,9-10,13H2,1-5H3,(H,22,28)(H,23,27)
InChIKeySTSFQJOXWXHSKM-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.60
Rot. Bonds7

About 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide

2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide (PubChem CID 42740680) has the molecular formula C20H28BrN5O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
PubChem CID42740680
Molecular FormulaC20H28BrN5O3
Molecular Weight466.38 g/mol
Exact Mass465.14
IUPAC Name2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H28BrN5O3/c1-20(2,3)16-12-17(25(4)24-16)23-18(27)13-26(9-10-29-5)19(28)22-15-8-6-7-14(21)11-15/h6-8,11-12H,9-10,13H2,1-5H3,(H,22,28)(H,23,27)
InChIKeySTSFQJOXWXHSKM-UHFFFAOYSA-N
XLogP3.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740697
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740698
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42740576
2-[(3-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 3545202
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4667254
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(3-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734903
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 3904806
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]acetamide
CID 4036978
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4574231
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(phenylcarbamoyl)amino]acetamide
CID 5218246
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4011807

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide (CID 42740680) is 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
The InChIKey is STSFQJOXWXHSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O3/c1-20(2,3)16-12-17(25(4)24-16)23-18(27)13-26(9-10-29-5)19(28)22-15-8-6-7-14(21)11-15/h6-8,11-12H,9-10,13H2,1-5H3,(H,22,28)(H,23,27).
What are the key properties of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide has a molecular weight of 466.38 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide is sourced from PubChem (CID 42740680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).