5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine

C23H34BrN3O3 — CID 141240109

IUPAC5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine
SMILESCOC(OC)c1cc(OCCCCC2CCN(C)CC2)ncc1Br.c1ccncc1
InChIInChI=1S/C18H29BrN2O3.C5H5N/c1-21-9-7-14(8-10-21)6-4-5-11-24-17-12-15(16(19)13-20-17)18(22-2)23-3;1-2-4-6-5-3-1/h12-14,18H,4-11H2,1-3H3;1-5H
InChIKeyKQWZQNNANCMDOI-UHFFFAOYSA-N
MW480.45 g/mol
LogP5.11
Rot. Bonds9

About 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine

5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine (PubChem CID 141240109) has the molecular formula C23H34BrN3O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine.

Molecular Properties

Compound Name5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine
PubChem CID141240109
Molecular FormulaC23H34BrN3O3
Molecular Weight480.45 g/mol
Exact Mass479.18
IUPAC Name5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine
SMILESCOC(OC)c1cc(OCCCCC2CCN(C)CC2)ncc1Br.c1ccncc1
InChIInChI=1S/C18H29BrN2O3.C5H5N/c1-21-9-7-14(8-10-21)6-4-5-11-24-17-12-15(16(19)13-20-17)18(22-2)23-3;1-2-4-6-5-3-1/h12-14,18H,4-11H2,1-3H3;1-5H
InChIKeyKQWZQNNANCMDOI-UHFFFAOYSA-N
XLogP5.11
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
CID 57434768
[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methanamine
CID 66689440
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole
CID 143046507
5-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1,2-oxazole
CID 178018950
5-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 114869240
4-(3-methoxypropyl)-1-[2-(1-methylpiperidin-4-yl)ethyl]piperidine
CID 175626941
5-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-amine
CID 115714889
2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
CID 11407300
1-(2,4-dibromophenyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]ethanamine
CID 114515232
4-(3-chloropropyl)-1-methylpiperidine;hydrochloride
CID 154791310
5-chloro-6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridin-3-amine
CID 134208918

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine?
The IUPAC name of 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine (CID 141240109) is 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine.
What is the SMILES notation for 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine?
The canonical SMILES for 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine is COC(OC)c1cc(OCCCCC2CCN(C)CC2)ncc1Br.c1ccncc1.
What is the InChIKey of 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine?
The InChIKey is KQWZQNNANCMDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3.C5H5N/c1-21-9-7-14(8-10-21)6-4-5-11-24-17-12-15(16(19)13-20-17)18(22-2)23-3;1-2-4-6-5-3-1/h12-14,18H,4-11H2,1-3H3;1-5H.
What are the key properties of 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine?
5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine has a molecular weight of 480.45 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine is sourced from PubChem (CID 141240109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).