methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate

C22H32BrNO5 — CID 171080185

IUPACmethyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(OC3CCC(C(OC)OC)CC3)CC2)cc1Br
InChIInChI=1S/C22H32BrNO5/c1-26-21(25)19-9-6-16(14-20(19)23)24-12-10-18(11-13-24)29-17-7-4-15(5-8-17)22(27-2)28-3/h6,9,14-15,17-18,22H,4-5,7-8,10-13H2,1-3H3
InChIKeyTYKDFAYFLJWQSD-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.40
Rot. Bonds7

About methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate

methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate (PubChem CID 171080185) has the molecular formula C22H32BrNO5 and a molecular weight of 470.40 g/mol. Its IUPAC name is methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate
PubChem CID171080185
Molecular FormulaC22H32BrNO5
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Namemethyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(OC3CCC(C(OC)OC)CC3)CC2)cc1Br
InChIInChI=1S/C22H32BrNO5/c1-26-21(25)19-9-6-16(14-20(19)23)24-12-10-18(11-13-24)29-17-7-4-15(5-8-17)22(27-2)28-3/h6,9,14-15,17-18,22H,4-5,7-8,10-13H2,1-3H3
InChIKeyTYKDFAYFLJWQSD-UHFFFAOYSA-N
XLogP4.40
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
CID 162741686
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
CID 170545851
methyl 5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 171800424
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone
CID 114068734
4-(4-aminopiperidin-1-yl)-2-bromobenzamide
CID 107280577
methyl 4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-methoxybenzoate
CID 140704130
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate?
The IUPAC name of methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate (CID 171080185) is methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(OC3CCC(C(OC)OC)CC3)CC2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate?
The InChIKey is TYKDFAYFLJWQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO5/c1-26-21(25)19-9-6-16(14-20(19)23)24-12-10-18(11-13-24)29-17-7-4-15(5-8-17)22(27-2)28-3/h6,9,14-15,17-18,22H,4-5,7-8,10-13H2,1-3H3.
What are the key properties of methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate?
methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate has a molecular weight of 470.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate is sourced from PubChem (CID 171080185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).