[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

C22H36N2O2 — CID 91763901

IUPAC[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESCCC(C)Oc1ccccc1CN1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C22H36N2O2/c1-3-19(2)26-21-9-5-4-8-20(21)16-23-14-10-22(18-25,11-15-23)17-24-12-6-7-13-24/h4-5,8-9,19,25H,3,6-7,10-18H2,1-2H3
InChIKeyJRRVPGXLQSFKQA-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.53
Rot. Bonds8

About [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (PubChem CID 91763901) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
PubChem CID91763901
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESCCC(C)Oc1ccccc1CN1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C22H36N2O2/c1-3-19(2)26-21-9-5-4-8-20(21)16-23-14-10-22(18-25,11-15-23)17-24-12-6-7-13-24/h4-5,8-9,19,25H,3,6-7,10-18H2,1-2H3
InChIKeyJRRVPGXLQSFKQA-UHFFFAOYSA-N
XLogP3.53
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (CID 91763901) is [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is CCC(C)Oc1ccccc1CN1CCC(CO)(CN2CCCC2)CC1.
What is the InChIKey of [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The InChIKey is JRRVPGXLQSFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-3-19(2)26-21-9-5-4-8-20(21)16-23-14-10-22(18-25,11-15-23)17-24-12-6-7-13-24/h4-5,8-9,19,25H,3,6-7,10-18H2,1-2H3.
What are the key properties of [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol has a molecular weight of 360.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 91763901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).