4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide

C13H21BrN4O — CID 60701907

IUPAC4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C13H21BrN4O/c1-16-5-7-18(8-6-16)4-3-15-13(19)12-9-11(14)10-17(12)2/h9-10H,3-8H2,1-2H3,(H,15,19)
InChIKeyHNNFOYBPOXMVFZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP0.76
Rot. Bonds4

About 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 60701907) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
PubChem CID60701907
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C13H21BrN4O/c1-16-5-7-18(8-6-16)4-3-15-13(19)12-9-11(14)10-17(12)2/h9-10H,3-8H2,1-2H3,(H,15,19)
InChIKeyHNNFOYBPOXMVFZ-UHFFFAOYSA-N
XLogP0.76
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
4-bromo-1-methyl-N-(4-methylpiperazin-1-yl)pyrrole-2-carboxamide
CID 115279131
4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104955320
4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
CID 103659281
4-bromo-N-[2-[ethyl(propyl)amino]ethyl]-1-methylpyrrole-2-carboxamide
CID 113247680
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
CID 113221337
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202
4-bromo-1-methyl-N-[(1-methylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 103722169
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-1-propylpyrrole-2-carboxamide
CID 61242007
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide (CID 60701907) is 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide is CN1CCN(CCNC(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is HNNFOYBPOXMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-16-5-7-18(8-6-16)4-3-15-13(19)12-9-11(14)10-17(12)2/h9-10H,3-8H2,1-2H3,(H,15,19).
What are the key properties of 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 329.24 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 60701907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).