(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol

C23H38N4O2 — CID 97281126

IUPAC(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCN1CCN(C[C@@H](O)COc2ccc(CN3CC(N4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C23H38N4O2/c1-24-11-13-25(14-12-24)18-22(28)19-29-23-7-5-20(6-8-23)15-26-16-21(17-26)27-9-3-2-4-10-27/h5-8,21-22,28H,2-4,9-19H2,1H3/t22-/m1/s1
InChIKeyVPEQCTFMMPIUPR-JOCHJYFZSA-N
MW402.58 g/mol
LogP1.34
Rot. Bonds8

About (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol

(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol (PubChem CID 97281126) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol
PubChem CID97281126
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCN1CCN(C[C@@H](O)COc2ccc(CN3CC(N4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C23H38N4O2/c1-24-11-13-25(14-12-24)18-22(28)19-29-23-7-5-20(6-8-23)15-26-16-21(17-26)27-9-3-2-4-10-27/h5-8,21-22,28H,2-4,9-19H2,1H3/t22-/m1/s1
InChIKeyVPEQCTFMMPIUPR-JOCHJYFZSA-N
XLogP1.34
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
4-[[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1-methylpiperazin-2-one
CID 72889018
1-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72901138
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
4-(hydroxymethyl)-1-[[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]piperidin-4-ol
CID 72912238
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol (CID 97281126) is (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol is CN1CCN(C[C@@H](O)COc2ccc(CN3CC(N4CCCCC4)C3)cc2)CC1.
What is the InChIKey of (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is VPEQCTFMMPIUPR-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-24-11-13-25(14-12-24)18-22(28)19-29-23-7-5-20(6-8-23)15-26-16-21(17-26)27-9-3-2-4-10-27/h5-8,21-22,28H,2-4,9-19H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol?
(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 402.58 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 97281126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).