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

C19H24BrN3O2 — CID 44546915

IUPACN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc[nH]1
InChIInChI=1S/C19H24BrN3O2/c20-16-14-15(7-9-22-19(24)17-4-3-8-21-17)5-6-18(16)25-13-12-23-10-1-2-11-23/h3-6,8,14,21H,1-2,7,9-13H2,(H,22,24)
InChIKeyHDRXYFYYDJUHLJ-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.22
Rot. Bonds8

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

N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 44546915) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID44546915
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc[nH]1
InChIInChI=1S/C19H24BrN3O2/c20-16-14-15(7-9-22-19(24)17-4-3-8-21-17)5-6-18(16)25-13-12-23-10-1-2-11-23/h3-6,8,14,21H,1-2,7,9-13H2,(H,22,24)
InChIKeyHDRXYFYYDJUHLJ-UHFFFAOYSA-N
XLogP3.22
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
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]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 44546915) is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc[nH]1.
What is the InChIKey of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HDRXYFYYDJUHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c20-16-14-15(7-9-22-19(24)17-4-3-8-21-17)5-6-18(16)25-13-12-23-10-1-2-11-23/h3-6,8,14,21H,1-2,7,9-13H2,(H,22,24).
What are the key properties of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 406.32 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 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]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 44546915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).