[4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone

C20H22BrNO2 — CID 4142326

IUPAC[4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1
InChIInChI=1S/C20H22BrNO2/c1-15-5-4-12-22(13-15)20(23)17-10-8-16(9-11-17)14-24-19-7-3-2-6-18(19)21/h2-3,6-11,15H,4-5,12-14H2,1H3
InChIKeyRZJTYSAZYMRSHE-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.90
Rot. Bonds4

About [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone

[4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 4142326) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID4142326
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name[4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1
InChIInChI=1S/C20H22BrNO2/c1-15-5-4-12-22(13-15)20(23)17-10-8-16(9-11-17)14-24-19-7-3-2-6-18(19)21/h2-3,6-11,15H,4-5,12-14H2,1H3
InChIKeyRZJTYSAZYMRSHE-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone (CID 4142326) is [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1.
What is the InChIKey of [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is RZJTYSAZYMRSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-15-5-4-12-22(13-15)20(23)17-10-8-16(9-11-17)14-24-19-7-3-2-6-18(19)21/h2-3,6-11,15H,4-5,12-14H2,1H3.
What are the key properties of [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
[4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 388.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4142326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).