4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide

C13H20BrN3O — CID 105418231

IUPAC4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)C1(CNC(=O)c2cc(Br)cn2C)CCC1
InChIInChI=1S/C13H20BrN3O/c1-16(2)13(5-4-6-13)9-15-12(18)11-7-10(14)8-17(11)3/h7-8H,4-6,9H2,1-3H3,(H,15,18)
InChIKeyCLUMVUVVPVMSSU-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.00
Rot. Bonds4

About 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 105418231) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide
PubChem CID105418231
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)C1(CNC(=O)c2cc(Br)cn2C)CCC1
InChIInChI=1S/C13H20BrN3O/c1-16(2)13(5-4-6-13)9-15-12(18)11-7-10(14)8-17(11)3/h7-8H,4-6,9H2,1-3H3,(H,15,18)
InChIKeyCLUMVUVVPVMSSU-UHFFFAOYSA-N
XLogP2.00
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Bromo-1H-pyrrol-2-yl)(piperidin-1-yl)methanone
CID 2766365
N-cyclohexyl-1-methylpyrrole-2-carboxamide
CID 24978957
4-Bromo-1H-pyrrole-2-carboxamide
CID 15346823
N,1-dimethyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 16110301
4-bromo-N-methyl-1H-pyrrole-2-carboxamide
CID 2766364
1-methyl-N-(4-methylcyclohexyl)-2-pyrrolecarboxamide
CID 25161651
N-benzyl-1-methyl-1H-pyrrole-2-carboxamide
CID 11127627
(4-bromo-1-methyl-1H-pyrrol-2-yl)(4-methylpiperazino)methanone
CID 16412761
N-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 24819634
1-methyl-N-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 25162877
1-Methylpyrrole-2-carboxamide
CID 2379477
1-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
CID 52908295

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide (CID 105418231) is 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide is CN(C)C1(CNC(=O)c2cc(Br)cn2C)CCC1.
What is the InChIKey of 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is CLUMVUVVPVMSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-16(2)13(5-4-6-13)9-15-12(18)11-7-10(14)8-17(11)3/h7-8H,4-6,9H2,1-3H3,(H,15,18).
What are the key properties of 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 105418231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).