(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

C14H23BrClN3O — CID 120572511

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2cc(Br)cn2C(C)C)C1C.Cl
InChIInChI=1S/C14H22BrN3O.ClH/c1-9(2)18-8-12(15)7-13(18)14(19)17-6-5-16-10(3)11(17)4;/h7-11,16H,5-6H2,1-4H3;1H
InChIKeyJCQNMEOSZVRPLF-UHFFFAOYSA-N
MW364.72 g/mol
LogP3.08
Rot. Bonds2

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120572511) has the molecular formula C14H23BrClN3O and a molecular weight of 364.72 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120572511
Molecular FormulaC14H23BrClN3O
Molecular Weight364.72 g/mol
Exact Mass363.07
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2cc(Br)cn2C(C)C)C1C.Cl
InChIInChI=1S/C14H22BrN3O.ClH/c1-9(2)18-8-12(15)7-13(18)14(19)17-6-5-16-10(3)11(17)4;/h7-11,16H,5-6H2,1-4H3;1H
InChIKeyJCQNMEOSZVRPLF-UHFFFAOYSA-N
XLogP3.08
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 120572511) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1NCCN(C(=O)c2cc(Br)cn2C(C)C)C1C.Cl.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is JCQNMEOSZVRPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O.ClH/c1-9(2)18-8-12(15)7-13(18)14(19)17-6-5-16-10(3)11(17)4;/h7-11,16H,5-6H2,1-4H3;1H.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 364.72 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120572511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).