4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide

C12H20BrN3O2 — CID 103839927

IUPAC4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CC(C)(O)CNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H20BrN3O2/c1-12(18,8-15(2)3)7-14-11(17)10-5-9(13)6-16(10)4/h5-6,18H,7-8H2,1-4H3,(H,14,17)
InChIKeyABLVSWWAMGQSLG-UHFFFAOYSA-N
MW318.22 g/mol
LogP0.83
Rot. Bonds5

About 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide (PubChem CID 103839927) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
PubChem CID103839927
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CC(C)(O)CNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H20BrN3O2/c1-12(18,8-15(2)3)7-14-11(17)10-5-9(13)6-16(10)4/h5-6,18H,7-8H2,1-4H3,(H,14,17)
InChIKeyABLVSWWAMGQSLG-UHFFFAOYSA-N
XLogP0.83
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
CID 96565339
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
CID 113322191
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 113322189
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-propylpyrrole-2-carboxamide
CID 106139513
4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethylpyrrole-2-carboxamide
CID 106143135
4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 96570496
5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-hydroxybenzamide
CID 103841103
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzamide
CID 103839610
3,5-diamino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 106139483
5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-fluorobenzamide
CID 103839807
2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylpropanamide
CID 106146098

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide (CID 103839927) is 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide is CN(C)CC(C)(O)CNC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ABLVSWWAMGQSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-12(18,8-15(2)3)7-14-11(17)10-5-9(13)6-16(10)4/h5-6,18H,7-8H2,1-4H3,(H,14,17).
What are the key properties of 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 318.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 103839927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).