N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide

C21H20BrN3O2 — CID 31859819

IUPACN-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CC(N)=O)cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-11-19(14(2)25(13)18-9-5-16(22)6-10-18)21(27)24-17-7-3-15(4-8-17)12-20(23)26/h3-11H,12H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyFZVMFBPNFZQULA-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.14
Rot. Bonds5

About N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 31859819) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID31859819
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC NameN-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CC(N)=O)cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-11-19(14(2)25(13)18-9-5-16(22)6-10-18)21(27)24-17-7-3-15(4-8-17)12-20(23)26/h3-11H,12H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyFZVMFBPNFZQULA-UHFFFAOYSA-N
XLogP4.14
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 60555908
1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56572905
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2402381
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
N-(4-bromophenyl)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoacetamide
CID 22515509
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 60555017
1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55912306
2-bromo-N-[4-(hydroxymethyl)phenyl]-5-methylbenzamide
CID 81112261
N-[4-(2-amino-2-oxoethyl)phenyl]-4-fluoro-2-methylbenzamide
CID 115745419

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 31859819) is N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(CC(N)=O)cc2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is FZVMFBPNFZQULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-13-11-19(14(2)25(13)18-9-5-16(22)6-10-18)21(27)24-17-7-3-15(4-8-17)12-20(23)26/h3-11H,12H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 426.31 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 31859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).