3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide

C21H24Br2N2O2 — CID 44548789

IUPAC3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C21H24Br2N2O2/c22-18-5-3-4-17(15-18)21(26)24-9-8-16-6-7-20(19(23)14-16)27-13-12-25-10-1-2-11-25/h3-7,14-15H,1-2,8-13H2,(H,24,26)
InChIKeyFQVREDBEJMCMBX-UHFFFAOYSA-N
MW496.24 g/mol
LogP4.66
Rot. Bonds8

About 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide

3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide (PubChem CID 44548789) has the molecular formula C21H24Br2N2O2 and a molecular weight of 496.24 g/mol. Its IUPAC name is 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide
PubChem CID44548789
Molecular FormulaC21H24Br2N2O2
Molecular Weight496.24 g/mol
Exact Mass494.02
IUPAC Name3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C21H24Br2N2O2/c22-18-5-3-4-17(15-18)21(26)24-9-8-16-6-7-20(19(23)14-16)27-13-12-25-10-1-2-11-25/h3-7,14-15H,1-2,8-13H2,(H,24,26)
InChIKeyFQVREDBEJMCMBX-UHFFFAOYSA-N
XLogP4.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 2222949
2-Bromo-N-(2-(4-propylphenoxy)ethyl)benzamide
CID 2302649
2-[2-(2-Bromophenoxy)ethyl]isoindole-1,3-dione
CID 7571578
4-bromo-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 614739
4-[(4-bromophenoxy)methyl]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 3262709
4-[(2-bromophenoxy)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3476681
(S)-N-(1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-yl)-4-bromobenzamide
CID 44399163
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-3-chlorobenzamide
CID 44548788
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-3-(trifluoromethyl)benzamide
CID 44548938
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-4-bromothiophene-2-carboxamide
CID 44549085
N-(3-bromo-4-(2-(dimethylamino)ethoxy)phenethyl)-4-bromothiophene-2-carboxamide
CID 44549086
(R)-N-(1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-yl)-4-bromobenzamide
CID 44568226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide (CID 44548789) is 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide?
The InChIKey is FQVREDBEJMCMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O2/c22-18-5-3-4-17(15-18)21(26)24-9-8-16-6-7-20(19(23)14-16)27-13-12-25-10-1-2-11-25/h3-7,14-15H,1-2,8-13H2,(H,24,26).
What are the key properties of 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide?
3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide has a molecular weight of 496.24 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 44548789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).