4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide

C12H16BrN3O — CID 114693723

IUPAC4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCC1=CCNCC1
InChIInChI=1S/C12H16BrN3O/c1-16-8-10(13)6-11(16)12(17)15-7-9-2-4-14-5-3-9/h2,6,8,14H,3-5,7H2,1H3,(H,15,17)
InChIKeyHRCVXMUEDHSVED-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.44
Rot. Bonds3

About 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide

4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 114693723) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID114693723
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCC1=CCNCC1
InChIInChI=1S/C12H16BrN3O/c1-16-8-10(13)6-11(16)12(17)15-7-9-2-4-14-5-3-9/h2,6,8,14H,3-5,7H2,1H3,(H,15,17)
InChIKeyHRCVXMUEDHSVED-UHFFFAOYSA-N
XLogP1.44
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693730
2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 114693924
4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
CID 107487479
4-bromo-1-methyl-N-[(1-methylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 103722169
4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 60701907
4-bromo-1-methyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62379331
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 81090225
4-bromo-1-methyl-N-(2-pyrrolidin-3-ylethyl)pyrrole-2-carboxamide
CID 55249969
1-(2-methoxyethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693607
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 113231385
4-bromo-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 71994745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 114693723) is 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCC1=CCNCC1.
What is the InChIKey of 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is HRCVXMUEDHSVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-16-8-10(13)6-11(16)12(17)15-7-9-2-4-14-5-3-9/h2,6,8,14H,3-5,7H2,1H3,(H,15,17).
What are the key properties of 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114693723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).