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

C18H24BrN3O2 — CID 44546763

IUPACN-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIInChI=1S/C18H24BrN3O2/c1-21(2)11-12-24-17-7-6-14(13-15(17)19)8-9-20-18(23)16-5-4-10-22(16)3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,23)
InChIKeyONUPHPMAXVNABU-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.70
Rot. Bonds8

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

N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 44546763) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID44546763
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC NameN-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIInChI=1S/C18H24BrN3O2/c1-21(2)11-12-24-17-7-6-14(13-15(17)19)8-9-20-18(23)16-5-4-10-22(16)3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,23)
InChIKeyONUPHPMAXVNABU-UHFFFAOYSA-N
XLogP2.70
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.70
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-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide (CID 44546763) is N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide is CN(C)CCOc1ccc(CCNC(=O)c2cccn2C)cc1Br.
What is the InChIKey of N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ONUPHPMAXVNABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-21(2)11-12-24-17-7-6-14(13-15(17)19)8-9-20-18(23)16-5-4-10-22(16)3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 394.31 g/mol, XLogP of 2.70, 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-(dimethylamino)ethoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 44546763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).