(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone

C14H22BrN3O — CID 115304407

IUPAC(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCC(C)(NC)CC1
InChIInChI=1S/C14H22BrN3O/c1-4-17-10-11(15)9-12(17)13(19)18-7-5-14(2,16-3)6-8-18/h9-10,16H,4-8H2,1-3H3
InChIKeyKLDRPFDWLPTOAM-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.48
Rot. Bonds3

About (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone

(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone (PubChem CID 115304407) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
PubChem CID115304407
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCC(C)(NC)CC1
InChIInChI=1S/C14H22BrN3O/c1-4-17-10-11(15)9-12(17)13(19)18-7-5-14(2,16-3)6-8-18/h9-10,16H,4-8H2,1-3H3
InChIKeyKLDRPFDWLPTOAM-UHFFFAOYSA-N
XLogP2.48
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120807398
(4-aminopiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 43639622
(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641435
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 43639541
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 62217490
(3-bromophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304375
(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656389
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120817530
4-bromo-1-ethyl-N-(3-methylpyrrolidin-3-yl)pyrrole-2-carboxamide
CID 107422712
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone (CID 115304407) is (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone is CCn1cc(Br)cc1C(=O)N1CCC(C)(NC)CC1.
What is the InChIKey of (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is KLDRPFDWLPTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-17-10-11(15)9-12(17)13(19)18-7-5-14(2,16-3)6-8-18/h9-10,16H,4-8H2,1-3H3.
What are the key properties of (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?
(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 328.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 115304407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).