3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol

C22H28ClNO3 — CID 123595312

IUPAC3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol
SMILESCOc1ccc(CCCO)cc1-c1cc(N2CCCCC2CO)ccc1Cl
InChIInChI=1S/C22H28ClNO3/c1-27-22-10-7-16(5-4-12-25)13-20(22)19-14-17(8-9-21(19)23)24-11-3-2-6-18(24)15-26/h7-10,13-14,18,25-26H,2-6,11-12,15H2,1H3
InChIKeyVFMSGBXOVNEWJO-UHFFFAOYSA-N
MW389.92 g/mol
LogP4.29
Rot. Bonds7

About 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol

3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol (PubChem CID 123595312) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol
PubChem CID123595312
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol
SMILESCOc1ccc(CCCO)cc1-c1cc(N2CCCCC2CO)ccc1Cl
InChIInChI=1S/C22H28ClNO3/c1-27-22-10-7-16(5-4-12-25)13-20(22)19-14-17(8-9-21(19)23)24-11-3-2-6-18(24)15-26/h7-10,13-14,18,25-26H,2-6,11-12,15H2,1H3
InChIKeyVFMSGBXOVNEWJO-UHFFFAOYSA-N
XLogP4.29
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol?
The IUPAC name of 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol (CID 123595312) is 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol?
The canonical SMILES for 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol is COc1ccc(CCCO)cc1-c1cc(N2CCCCC2CO)ccc1Cl.
What is the InChIKey of 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol?
The InChIKey is VFMSGBXOVNEWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-27-22-10-7-16(5-4-12-25)13-20(22)19-14-17(8-9-21(19)23)24-11-3-2-6-18(24)15-26/h7-10,13-14,18,25-26H,2-6,11-12,15H2,1H3.
What are the key properties of 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol?
3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol has a molecular weight of 389.92 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-5-[2-(hydroxymethyl)piperidin-1-yl]phenyl]-4-methoxyphenyl]propan-1-ol is sourced from PubChem (CID 123595312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).