(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone

C15H20BrNO4 — CID 80658518

IUPAC(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCCC(Br)C2)cc1OC
InChIInChI=1S/C15H20BrNO4/c1-19-12-8-14(21-3)13(20-2)7-11(12)15(18)17-6-4-5-10(16)9-17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyGDBCIHDDAMHYRM-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.71
Rot. Bonds4

About (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone

(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 80658518) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
PubChem CID80658518
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCCC(Br)C2)cc1OC
InChIInChI=1S/C15H20BrNO4/c1-19-12-8-14(21-3)13(20-2)7-11(12)15(18)17-6-4-5-10(16)9-17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyGDBCIHDDAMHYRM-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

(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 80660088
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 70705758
(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211722
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
(4-cyclopentylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 134020580
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 125118078
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone (CID 80658518) is (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CCCC(Br)C2)cc1OC.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is GDBCIHDDAMHYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-19-12-8-14(21-3)13(20-2)7-11(12)15(18)17-6-4-5-10(16)9-17/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone?
(3-bromopiperidin-1-yl)-(2,4,5-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 (3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 80658518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).