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

C20H26BrN3O2 — CID 44546762

IUPACN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCc1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C20H26BrN3O2/c1-23-10-4-5-18(23)20(25)22-9-8-16-6-7-19(17(21)15-16)26-14-13-24-11-2-3-12-24/h4-7,10,15H,2-3,8-9,11-14H2,1H3,(H,22,25)
InChIKeyXYDVLXYJOHGIMP-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.23
Rot. Bonds8

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

N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 44546762) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID44546762
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCc1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C20H26BrN3O2/c1-23-10-4-5-18(23)20(25)22-9-8-16-6-7-19(17(21)15-16)26-14-13-24-11-2-3-12-24/h4-7,10,15H,2-3,8-9,11-14H2,1H3,(H,22,25)
InChIKeyXYDVLXYJOHGIMP-UHFFFAOYSA-N
XLogP3.23
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide (CID 44546762) is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NCCc1ccc(OCCN2CCCC2)c(Br)c1.
What is the InChIKey of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is XYDVLXYJOHGIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-23-10-4-5-18(23)20(25)22-9-8-16-6-7-19(17(21)15-16)26-14-13-24-11-2-3-12-24/h4-7,10,15H,2-3,8-9,11-14H2,1H3,(H,22,25).
What are the key properties of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 44546762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).