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

C20H26BrN3O3 — CID 45269614

IUPACN-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCc1ccc(OCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C20H26BrN3O3/c1-23-8-2-3-18(23)20(25)22-7-6-16-4-5-19(17(21)15-16)27-14-11-24-9-12-26-13-10-24/h2-5,8,15H,6-7,9-14H2,1H3,(H,22,25)
InChIKeyUGKWROJURXRIIU-UHFFFAOYSA-N
MW436.35 g/mol
LogP2.47
Rot. Bonds8

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

N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 45269614) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID45269614
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC NameN-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCc1ccc(OCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C20H26BrN3O3/c1-23-8-2-3-18(23)20(25)22-7-6-16-4-5-19(17(21)15-16)27-14-11-24-9-12-26-13-10-24/h2-5,8,15H,6-7,9-14H2,1H3,(H,22,25)
InChIKeyUGKWROJURXRIIU-UHFFFAOYSA-N
XLogP2.47
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide (CID 45269614) is N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NCCc1ccc(OCCN2CCOCC2)c(Br)c1.
What is the InChIKey of N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is UGKWROJURXRIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-23-8-2-3-18(23)20(25)22-7-6-16-4-5-19(17(21)15-16)27-14-11-24-9-12-26-13-10-24/h2-5,8,15H,6-7,9-14H2,1H3,(H,22,25).
What are the key properties of N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 436.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 45269614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).