4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide

C17H21Br2N3O2 — CID 44549089

IUPAC4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIInChI=1S/C17H21Br2N3O2/c1-22(2)7-8-24-16-4-3-12(9-14(16)19)5-6-20-17(23)15-10-13(18)11-21-15/h3-4,9-11,21H,5-8H2,1-2H3,(H,20,23)
InChIKeyGZILIFFEAOCTMY-UHFFFAOYSA-N
MW459.18 g/mol
LogP3.45
Rot. Bonds8

About 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 44549089) has the molecular formula C17H21Br2N3O2 and a molecular weight of 459.18 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID44549089
Molecular FormulaC17H21Br2N3O2
Molecular Weight459.18 g/mol
Exact Mass457.00
IUPAC Name4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIInChI=1S/C17H21Br2N3O2/c1-22(2)7-8-24-16-4-3-12(9-14(16)19)5-6-20-17(23)15-10-13(18)11-21-15/h3-4,9-11,21H,5-8H2,1-2H3,(H,20,23)
InChIKeyGZILIFFEAOCTMY-UHFFFAOYSA-N
XLogP3.45
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 44549089) is 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide is CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GZILIFFEAOCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2N3O2/c1-22(2)7-8-24-16-4-3-12(9-14(16)19)5-6-20-17(23)15-10-13(18)11-21-15/h3-4,9-11,21H,5-8H2,1-2H3,(H,20,23).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 459.18 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 44549089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).