4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide

C13H21BrN2O — CID 103461921

IUPAC4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC(C)(C)CC
InChIInChI=1S/C13H21BrN2O/c1-5-13(3,4)9-15-12(17)11-7-10(14)8-16(11)6-2/h7-8H,5-6,9H2,1-4H3,(H,15,17)
InChIKeyNPWHLIJQGDBMOL-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.44
Rot. Bonds5

About 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide

4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide (PubChem CID 103461921) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
PubChem CID103461921
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC(C)(C)CC
InChIInChI=1S/C13H21BrN2O/c1-5-13(3,4)9-15-12(17)11-7-10(14)8-16(11)6-2/h7-8H,5-6,9H2,1-4H3,(H,15,17)
InChIKeyNPWHLIJQGDBMOL-UHFFFAOYSA-N
XLogP3.44
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 115665017
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
CID 66170742
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-N-(3-cyclopentylpropyl)-1-ethylpyrrole-2-carboxamide
CID 106012286
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261690
4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
CID 113478915
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 113347877
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243
4-bromo-1-ethyl-N-[(3-hydroxycyclobutyl)methyl]pyrrole-2-carboxamide
CID 66005799

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide (CID 103461921) is 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCC(C)(C)CC.
What is the InChIKey of 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide?
The InChIKey is NPWHLIJQGDBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-5-13(3,4)9-15-12(17)11-7-10(14)8-16(11)6-2/h7-8H,5-6,9H2,1-4H3,(H,15,17).
What are the key properties of 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide?
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide has a molecular weight of 301.23 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 103461921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).