4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

C12H18BrN3O — CID 63274163

IUPAC4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2cc(Br)c[nH]2)C1
InChIInChI=1S/C12H18BrN3O/c1-15-4-3-9(7-15)8-16(2)12(17)11-5-10(13)6-14-11/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyHFZKNJVWTIMUDV-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.80
Rot. Bonds3

About 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 63274163) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID63274163
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2cc(Br)c[nH]2)C1
InChIInChI=1S/C12H18BrN3O/c1-15-4-3-9(7-15)8-16(2)12(17)11-5-10(13)6-14-11/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyHFZKNJVWTIMUDV-UHFFFAOYSA-N
XLogP1.80
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide (CID 63274163) is 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide is CN1CCC(CN(C)C(=O)c2cc(Br)c[nH]2)C1.
What is the InChIKey of 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HFZKNJVWTIMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-15-4-3-9(7-15)8-16(2)12(17)11-5-10(13)6-14-11/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 63274163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).