(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone

C15H20BrNO4 — CID 80656388

IUPAC(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(Br)CC2)cc(OC)c1OC
InChIInChI=1S/C15H20BrNO4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17-6-4-11(16)5-7-17/h8-9,11H,4-7H2,1-3H3
InChIKeyOCBWPJPPUYJVDJ-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.71
Rot. Bonds4

About (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone

(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 80656388) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID80656388
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(Br)CC2)cc(OC)c1OC
InChIInChI=1S/C15H20BrNO4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17-6-4-11(16)5-7-17/h8-9,11H,4-7H2,1-3H3
InChIKeyOCBWPJPPUYJVDJ-UHFFFAOYSA-N
XLogP2.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
(4-thiophen-2-ylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90522152
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
1-[1-(3,4,5-trimethoxybenzoyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153961

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 80656388) is (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(Br)CC2)cc(OC)c1OC.
What is the InChIKey of (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is OCBWPJPPUYJVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17-6-4-11(16)5-7-17/h8-9,11H,4-7H2,1-3H3.
What are the key properties of (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 358.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 80656388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).