4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide

C13H20BrN3O — CID 115600313

IUPAC4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(CCNC(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H20BrN3O/c1-17-6-3-10(4-7-17)2-5-15-13(18)12-8-11(14)9-16-12/h8-10,16H,2-7H2,1H3,(H,15,18)
InChIKeyVIWZWCGOJQGHSI-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.24
Rot. Bonds4

About 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 115600313) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID115600313
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(CCNC(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H20BrN3O/c1-17-6-3-10(4-7-17)2-5-15-13(18)12-8-11(14)9-16-12/h8-10,16H,2-7H2,1H3,(H,15,18)
InChIKeyVIWZWCGOJQGHSI-UHFFFAOYSA-N
XLogP2.24
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 71879932
4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 63274163
4-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1H-pyrrole-2-carboxamide
CID 47940069
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
4-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 54877994
4-bromo-N-[(3-methylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide
CID 107413497
3,4,5-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115610737
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
2-bromo-6-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115678882
3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-2-carboxamide
CID 107519431
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 115600313) is 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide is CN1CCC(CCNC(=O)c2cc(Br)c[nH]2)CC1.
What is the InChIKey of 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VIWZWCGOJQGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-17-6-3-10(4-7-17)2-5-15-13(18)12-8-11(14)9-16-12/h8-10,16H,2-7H2,1H3,(H,15,18).
What are the key properties of 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 115600313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).