4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide

C16H19BrN2O — CID 60698404

IUPAC4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1
InChIInChI=1S/C16H19BrN2O/c1-4-12-5-7-13(8-6-12)11(2)18-16(20)15-9-14(17)10-19(15)3/h5-11H,4H2,1-3H3,(H,18,20)
InChIKeyNAXHELIBLCVFKK-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.84
Rot. Bonds4

About 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 60698404) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID60698404
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1
InChIInChI=1S/C16H19BrN2O/c1-4-12-5-7-13(8-6-12)11(2)18-16(20)15-9-14(17)10-19(15)3/h5-11H,4H2,1-3H3,(H,18,20)
InChIKeyNAXHELIBLCVFKK-UHFFFAOYSA-N
XLogP3.84
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide (CID 60698404) is 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide is CCc1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NAXHELIBLCVFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-4-12-5-7-13(8-6-12)11(2)18-16(20)15-9-14(17)10-19(15)3/h5-11H,4H2,1-3H3,(H,18,20).
What are the key properties of 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 335.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60698404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).