1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone

C18H20BrNO — CID 102962438

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
SMILESCC1CCN(C(=O)Cc2cccc3ccccc23)CC1Br
InChIInChI=1S/C18H20BrNO/c1-13-9-10-20(12-17(13)19)18(21)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,13,17H,9-12H2,1H3
InChIKeyGOCAVTUINXXCLE-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.01
Rot. Bonds2

About 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone

1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone (PubChem CID 102962438) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
PubChem CID102962438
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
SMILESCC1CCN(C(=O)Cc2cccc3ccccc23)CC1Br
InChIInChI=1S/C18H20BrNO/c1-13-9-10-20(12-17(13)19)18(21)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,13,17H,9-12H2,1H3
InChIKeyGOCAVTUINXXCLE-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone;hydrochloride
CID 119592490
1-(3-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 2948345
1-(3-methylsulfonylpyrrolidin-1-yl)-2-naphthalen-1-ylethanone
CID 90584610
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102962324
1-(1,4-diazabicyclo[4.3.1]decan-4-yl)-2-naphthalen-1-ylethanone;methane
CID 87338963
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 90591931
(3R,4R)-4-cyclopropyl-1-(2-naphthalen-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 120979377
1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102962225
1-(3-bromo-4-methylpiperidin-1-yl)ethanone
CID 102962242
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 80702768

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone (CID 102962438) is 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone is CC1CCN(C(=O)Cc2cccc3ccccc23)CC1Br.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone?
The InChIKey is GOCAVTUINXXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-9-10-20(12-17(13)19)18(21)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,13,17H,9-12H2,1H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone?
1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone has a molecular weight of 346.27 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone is sourced from PubChem (CID 102962438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).