(2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C16H21BrN2O — CID 61041646

IUPAC(2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H21BrN2O/c17-15-6-2-1-5-14(15)16(20)19-11-7-13(8-12-19)18-9-3-4-10-18/h1-2,5-6,13H,3-4,7-12H2
InChIKeySNQPEFPXHIIEAY-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.15
Rot. Bonds2

About (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

(2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 61041646) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID61041646
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H21BrN2O/c17-15-6-2-1-5-14(15)16(20)19-11-7-13(8-12-19)18-9-3-4-10-18/h1-2,5-6,13H,3-4,7-12H2
InChIKeySNQPEFPXHIIEAY-UHFFFAOYSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 61041646) is (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1.
What is the InChIKey of (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is SNQPEFPXHIIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-15-6-2-1-5-14(15)16(20)19-11-7-13(8-12-19)18-9-3-4-10-18/h1-2,5-6,13H,3-4,7-12H2.
What are the key properties of (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 337.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 61041646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).