(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C23H36N4O3 — CID 28698282

IUPAC(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)CCc2cnn(C)c2)cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C23H36N4O3/c1-25(12-9-20-14-24-26(2)16-20)15-19-7-8-22(29-3)23(13-19)30-18-21(28)17-27-10-5-4-6-11-27/h7-8,13-14,16,21,28H,4-6,9-12,15,17-18H2,1-3H3/t21-/m0/s1
InChIKeyBVQRBIVOSWIEKK-NRFANRHFSA-N
MW416.57 g/mol
LogP2.33
Rot. Bonds11

About (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 28698282) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID28698282
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)CCc2cnn(C)c2)cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C23H36N4O3/c1-25(12-9-20-14-24-26(2)16-20)15-19-7-8-22(29-3)23(13-19)30-18-21(28)17-27-10-5-4-6-11-27/h7-8,13-14,16,21,28H,4-6,9-12,15,17-18H2,1-3H3/t21-/m0/s1
InChIKeyBVQRBIVOSWIEKK-NRFANRHFSA-N
XLogP2.33
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 51633984
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42240720
methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
CID 45211125
1-[2-methoxy-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72941310
(2R)-1-[2-methoxy-5-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 97268284
1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45230125
1-[2-methoxy-5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243146
1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 28698282) is (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(CN(C)CCc2cnn(C)c2)cc1OC[C@@H](O)CN1CCCCC1.
What is the InChIKey of (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is BVQRBIVOSWIEKK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-25(12-9-20-14-24-26(2)16-20)15-19-7-8-22(29-3)23(13-19)30-18-21(28)17-27-10-5-4-6-11-27/h7-8,13-14,16,21,28H,4-6,9-12,15,17-18H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 416.57 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 28698282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).