1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine

C27H35N3O5 — CID 22902323

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine
SMILESCOc1ccc(CCN2CCCC(COc3cc(-c4ccc(OC)c(OC)c4)[nH]n3)C2)cc1OC
InChIInChI=1S/C27H35N3O5/c1-31-23-9-7-19(14-25(23)33-3)11-13-30-12-5-6-20(17-30)18-35-27-16-22(28-29-27)21-8-10-24(32-2)26(15-21)34-4/h7-10,14-16,20H,5-6,11-13,17-18H2,1-4H3,(H,28,29)
InChIKeyVCMYHIDVIPRFMW-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.44
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine (PubChem CID 22902323) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine
PubChem CID22902323
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine
SMILESCOc1ccc(CCN2CCCC(COc3cc(-c4ccc(OC)c(OC)c4)[nH]n3)C2)cc1OC
InChIInChI=1S/C27H35N3O5/c1-31-23-9-7-19(14-25(23)33-3)11-13-30-12-5-6-20(17-30)18-35-27-16-22(28-29-27)21-8-10-24(32-2)26(15-21)34-4/h7-10,14-16,20H,5-6,11-13,17-18H2,1-4H3,(H,28,29)
InChIKeyVCMYHIDVIPRFMW-UHFFFAOYSA-N
XLogP4.44
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-3-ylpiperidine
CID 167940329
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
1-[2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]ethyl]piperazine
CID 117469441
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157
4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol
CID 135554910
3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 19804113
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
3-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine
CID 68687798
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine (CID 22902323) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine is COc1ccc(CCN2CCCC(COc3cc(-c4ccc(OC)c(OC)c4)[nH]n3)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine?
The InChIKey is VCMYHIDVIPRFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-31-23-9-7-19(14-25(23)33-3)11-13-30-12-5-6-20(17-30)18-35-27-16-22(28-29-27)21-8-10-24(32-2)26(15-21)34-4/h7-10,14-16,20H,5-6,11-13,17-18H2,1-4H3,(H,28,29).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine has a molecular weight of 481.59 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine is sourced from PubChem (CID 22902323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).