(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C17H23BrN2O — CID 115770446

IUPAC(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C17H23BrN2O/c1-13-11-14(6-7-16(13)18)17(21)20-10-4-5-15(12-20)19-8-2-3-9-19/h6-7,11,15H,2-5,8-10,12H2,1H3
InChIKeyXQTKAJHQCRLTFM-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.46
Rot. Bonds2

About (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 115770446) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID115770446
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C17H23BrN2O/c1-13-11-14(6-7-16(13)18)17(21)20-10-4-5-15(12-20)19-8-2-3-9-19/h6-7,11,15H,2-5,8-10,12H2,1H3
InChIKeyXQTKAJHQCRLTFM-UHFFFAOYSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
1-(4-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854325
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339183
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 79946189
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 115770446) is (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCCC(N3CCCC3)C2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is XQTKAJHQCRLTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-13-11-14(6-7-16(13)18)17(21)20-10-4-5-15(12-20)19-8-2-3-9-19/h6-7,11,15H,2-5,8-10,12H2,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 351.29 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 115770446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).