2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide

C20H28BrN3O3 — CID 55903930

IUPAC2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
SMILESCCOc1cc(Br)c(CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1OCC
InChIInChI=1S/C20H28BrN3O3/c1-6-26-18-8-16(17(21)10-19(18)27-7-2)9-20(25)24(14(3)4)13-15-11-22-23(5)12-15/h8,10-12,14H,6-7,9,13H2,1-5H3
InChIKeyCNEBKYWNNIGTRS-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.96
Rot. Bonds9

About 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide

2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide (PubChem CID 55903930) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
PubChem CID55903930
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
SMILESCCOc1cc(Br)c(CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1OCC
InChIInChI=1S/C20H28BrN3O3/c1-6-26-18-8-16(17(21)10-19(18)27-7-2)9-20(25)24(14(3)4)13-15-11-22-23(5)12-15/h8,10-12,14H,6-7,9,13H2,1-5H3
InChIKeyCNEBKYWNNIGTRS-UHFFFAOYSA-N
XLogP3.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 55903819
2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 56743144
N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-4-phenyl-N-propan-2-ylbutanamide
CID 51090804
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 55903803
3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 86912624
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 166408899
2-(2-chloroanilino)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 51098586
N,N-di(butan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 86795405
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 51089837
[3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782929
ethyl 3-amino-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103507819
2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56543044

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide (CID 55903930) is 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide is CCOc1cc(Br)c(CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
The InChIKey is CNEBKYWNNIGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-6-26-18-8-16(17(21)10-19(18)27-7-2)9-20(25)24(14(3)4)13-15-11-22-23(5)12-15/h8,10-12,14H,6-7,9,13H2,1-5H3.
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide has a molecular weight of 438.37 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55903930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).