(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C22H37N3O3 — CID 97278113

IUPAC(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CN(C)CC2CCC2)c(OC[C@H](O)CN2CCN(C)CC2)c1
InChIInChI=1S/C22H37N3O3/c1-23-9-11-25(12-10-23)16-20(26)17-28-22-13-21(27-3)8-7-19(22)15-24(2)14-18-5-4-6-18/h7-8,13,18,20,26H,4-6,9-12,14-17H2,1-3H3/t20-/m1/s1
InChIKeyHEMZRMJWKPABDE-HXUWFJFHSA-N
MW391.56 g/mol
LogP1.91
Rot. Bonds10

About (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 97278113) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID97278113
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CN(C)CC2CCC2)c(OC[C@H](O)CN2CCN(C)CC2)c1
InChIInChI=1S/C22H37N3O3/c1-23-9-11-25(12-10-23)16-20(26)17-28-22-13-21(27-3)8-7-19(22)15-24(2)14-18-5-4-6-18/h7-8,13,18,20,26H,4-6,9-12,14-17H2,1-3H3/t20-/m1/s1
InChIKeyHEMZRMJWKPABDE-HXUWFJFHSA-N
XLogP1.91
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45168930
(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274554
(2R)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274555
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72939752
1-[4-[[cyclobutylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72928593
(2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97283453
(2S)-1-[2-(4-azaspiro[2.5]octan-4-ylmethyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97270450
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904927
(2S)-1-[4-[[cyclopentylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269233
1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45212504

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 97278113) is (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CN(C)CC2CCC2)c(OC[C@H](O)CN2CCN(C)CC2)c1.
What is the InChIKey of (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is HEMZRMJWKPABDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-23-9-11-25(12-10-23)16-20(26)17-28-22-13-21(27-3)8-7-19(22)15-24(2)14-18-5-4-6-18/h7-8,13,18,20,26H,4-6,9-12,14-17H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 391.56 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 97278113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).