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

C17H22BrN3O2 — CID 44546916

IUPACN-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br
InChIInChI=1S/C17H22BrN3O2/c1-21(2)10-11-23-16-6-5-13(12-14(16)18)7-9-20-17(22)15-4-3-8-19-15/h3-6,8,12,19H,7,9-11H2,1-2H3,(H,20,22)
InChIKeyKEIQOYLTHANCMC-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.69
Rot. Bonds8

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

N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 44546916) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID44546916
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC NameN-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br
InChIInChI=1S/C17H22BrN3O2/c1-21(2)10-11-23-16-6-5-13(12-14(16)18)7-9-20-17(22)15-4-3-8-19-15/h3-6,8,12,19H,7,9-11H2,1-2H3,(H,20,22)
InChIKeyKEIQOYLTHANCMC-UHFFFAOYSA-N
XLogP2.69
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.69
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-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 44546916) is N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide is CN(C)CCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br.
What is the InChIKey of N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KEIQOYLTHANCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-21(2)10-11-23-16-6-5-13(12-14(16)18)7-9-20-17(22)15-4-3-8-19-15/h3-6,8,12,19H,7,9-11H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide?
N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 380.29 g/mol, XLogP of 2.69, 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-(dimethylamino)ethoxy]phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 44546916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).