1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C23H30N4O3 — CID 45229072

IUPAC1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCN(Cc1ccc2nonc2c1)Cc1ccccc1OCC(O)CN1CCCCC1
InChIInChI=1S/C23H30N4O3/c1-26(14-18-9-10-21-22(13-18)25-30-24-21)15-19-7-3-4-8-23(19)29-17-20(28)16-27-11-5-2-6-12-27/h3-4,7-10,13,20,28H,2,5-6,11-12,14-17H2,1H3
InChIKeyYBYSRDDDEJNUGY-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.08
Rot. Bonds9

About 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 45229072) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID45229072
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCN(Cc1ccc2nonc2c1)Cc1ccccc1OCC(O)CN1CCCCC1
InChIInChI=1S/C23H30N4O3/c1-26(14-18-9-10-21-22(13-18)25-30-24-21)15-19-7-3-4-8-23(19)29-17-20(28)16-27-11-5-2-6-12-27/h3-4,7-10,13,20,28H,2,5-6,11-12,14-17H2,1H3
InChIKeyYBYSRDDDEJNUGY-UHFFFAOYSA-N
XLogP3.08
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Related Compounds

GlyTouCan:G46140IH
CID 3133140
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2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-ethoxybenzyl)piperazin-2-yl]ethanol
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2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)piperazin-2-yl]ethanol
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(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 949883
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol
CID 45216833
2-[4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol
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(2,1,3-Benzoxadiazol-5-ylmethyl)cyclopropyl(2-ethoxybenzyl)amine
CID 46982305
8-[(4-Fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol
CID 67586487
5-[[3-[4-(2-Methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 45173569
Sdccgsbi-0116967.P001
CID 45216270

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 45229072) is 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is CN(Cc1ccc2nonc2c1)Cc1ccccc1OCC(O)CN1CCCCC1.
What is the InChIKey of 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is YBYSRDDDEJNUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-26(14-18-9-10-21-22(13-18)25-30-24-21)15-19-7-3-4-8-23(19)29-17-20(28)16-27-11-5-2-6-12-27/h3-4,7-10,13,20,28H,2,5-6,11-12,14-17H2,1H3.
What are the key properties of 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 410.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 45229072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).