N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide

C17H21BrN2O — CID 9095989

IUPACN-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C)n(C(C)C)c2C)ccc1Br
InChIInChI=1S/C17H21BrN2O/c1-10(2)20-12(4)9-15(13(20)5)17(21)19-14-6-7-16(18)11(3)8-14/h6-10H,1-5H3,(H,19,21)
InChIKeyXSCKALGONKVSHE-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.01
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide

N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide (PubChem CID 9095989) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
PubChem CID9095989
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C)n(C(C)C)c2C)ccc1Br
InChIInChI=1S/C17H21BrN2O/c1-10(2)20-12(4)9-15(13(20)5)17(21)19-14-6-7-16(18)11(3)8-14/h6-10H,1-5H3,(H,19,21)
InChIKeyXSCKALGONKVSHE-UHFFFAOYSA-N
XLogP5.01
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 8920973
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
2-bromo-N-(4-bromo-3-methylphenyl)-5-chlorobenzamide
CID 113221431
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 8884375
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 112794545
2-[5-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]indol-1-yl]acetic acid
CID 119235594
N-(4-bromo-3-methylphenyl)-2-methylsulfanylbenzamide
CID 1243705
N-(4-bromo-3-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 110685830
2,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 8534104
5-bromo-N-(4-bromo-3-methylphenyl)-2-hydroxybenzamide
CID 103602071
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide (CID 9095989) is N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2cc(C)n(C(C)C)c2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is XSCKALGONKVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-10(2)20-12(4)9-15(13(20)5)17(21)19-14-6-7-16(18)11(3)8-14/h6-10H,1-5H3,(H,19,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 9095989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).