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

C21H24BrClN2O2 — CID 44548788

IUPACN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H24BrClN2O2/c22-19-14-16(6-7-20(19)27-13-12-25-10-1-2-11-25)8-9-24-21(26)17-4-3-5-18(23)15-17/h3-7,14-15H,1-2,8-13H2,(H,24,26)
InChIKeyMIMKNLQHPAODPM-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.55
Rot. Bonds8

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

N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide (PubChem CID 44548788) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide
PubChem CID44548788
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H24BrClN2O2/c22-19-14-16(6-7-20(19)27-13-12-25-10-1-2-11-25)8-9-24-21(26)17-4-3-5-18(23)15-17/h3-7,14-15H,1-2,8-13H2,(H,24,26)
InChIKeyMIMKNLQHPAODPM-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide (CID 44548788) is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide?
The InChIKey is MIMKNLQHPAODPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c22-19-14-16(6-7-20(19)27-13-12-25-10-1-2-11-25)8-9-24-21(26)17-4-3-5-18(23)15-17/h3-7,14-15H,1-2,8-13H2,(H,24,26).
What are the key properties of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide?
N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide has a molecular weight of 451.79 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3-chlorobenzamide is sourced from PubChem (CID 44548788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).