1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one

C19H28BrNO2 — CID 138404121

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one
SMILESCCCCN1CCC(CCC(=O)c2cc(Br)ccc2OC)CC1
InChIInChI=1S/C19H28BrNO2/c1-3-4-11-21-12-9-15(10-13-21)5-7-18(22)17-14-16(20)6-8-19(17)23-2/h6,8,14-15H,3-5,7,9-13H2,1-2H3
InChIKeyUOOCXIPKYHHRRD-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.93
Rot. Bonds8

About 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one

1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one (PubChem CID 138404121) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one
PubChem CID138404121
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one
SMILESCCCCN1CCC(CCC(=O)c2cc(Br)ccc2OC)CC1
InChIInChI=1S/C19H28BrNO2/c1-3-4-11-21-12-9-15(10-13-21)5-7-18(22)17-14-16(20)6-8-19(17)23-2/h6,8,14-15H,3-5,7,9-13H2,1-2H3
InChIKeyUOOCXIPKYHHRRD-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one (CID 138404121) is 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one is CCCCN1CCC(CCC(=O)c2cc(Br)ccc2OC)CC1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one?
The InChIKey is UOOCXIPKYHHRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO2/c1-3-4-11-21-12-9-15(10-13-21)5-7-18(22)17-14-16(20)6-8-19(17)23-2/h6,8,14-15H,3-5,7,9-13H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one?
1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one has a molecular weight of 382.34 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 138404121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).