1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol

C23H31NO3 — CID 3324363

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1ccc(C(OCC(O)CN2CCCCC2CO)c2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3
InChIKeyJIYCCBNQEPXSNK-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.31
Rot. Bonds8

About 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol

1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 3324363) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID3324363
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1ccc(C(OCC(O)CN2CCCCC2CO)c2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3
InChIKeyJIYCCBNQEPXSNK-UHFFFAOYSA-N
XLogP3.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol (CID 3324363) is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol is Cc1ccc(C(OCC(O)CN2CCCCC2CO)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is JIYCCBNQEPXSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 369.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 3324363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).