4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine

C25H30ClN3O3 — CID 129453505

IUPAC4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
SMILESCOC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1
InChIInChI=1S/C25H30ClN3O3/c1-30-25(19-32-24-7-3-5-22(26)17-24)8-11-28(12-9-25)18-21-4-2-6-23(16-21)31-15-14-29-13-10-27-20-29/h2-7,10,13,16-17,20H,8-9,11-12,14-15,18-19H2,1H3
InChIKeyAVNFGWOTBRMBKB-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.68
Rot. Bonds10

About 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine

4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine (PubChem CID 129453505) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
PubChem CID129453505
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
SMILESCOC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1
InChIInChI=1S/C25H30ClN3O3/c1-30-25(19-32-24-7-3-5-22(26)17-24)8-11-28(12-9-25)18-21-4-2-6-23(16-21)31-15-14-29-13-10-27-20-29/h2-7,10,13,16-17,20H,8-9,11-12,14-15,18-19H2,1H3
InChIKeyAVNFGWOTBRMBKB-UHFFFAOYSA-N
XLogP4.68
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
4-[(3-chlorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]piperidine
CID 129453637
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138386062
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381264
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane
CID 155992209
N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 60882800
1-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenoxy]ethyl]imidazole
CID 99926038
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine (CID 129453505) is 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine is COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine?
The InChIKey is AVNFGWOTBRMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-30-25(19-32-24-7-3-5-22(26)17-24)8-11-28(12-9-25)18-21-4-2-6-23(16-21)31-15-14-29-13-10-27-20-29/h2-7,10,13,16-17,20H,8-9,11-12,14-15,18-19H2,1H3.
What are the key properties of 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine?
4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine has a molecular weight of 455.99 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine is sourced from PubChem (CID 129453505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).