(2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol

C25H34N4O3 — CID 42098268

IUPAC(2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)Cc2nc3ccccc3[nH]2)cc1OC[C@H](O)CN1CCCCC1
InChIInChI=1S/C25H34N4O3/c1-28(17-25-26-21-8-4-5-9-22(21)27-25)15-19-10-11-23(31-2)24(14-19)32-18-20(30)16-29-12-6-3-7-13-29/h4-5,8-11,14,20,30H,3,6-7,12-13,15-18H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyMBFNWWLKOYYCLV-HXUWFJFHSA-N
MW438.57 g/mol
LogP3.43
Rot. Bonds10

About (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol

(2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 42098268) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID42098268
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)Cc2nc3ccccc3[nH]2)cc1OC[C@H](O)CN1CCCCC1
InChIInChI=1S/C25H34N4O3/c1-28(17-25-26-21-8-4-5-9-22(21)27-25)15-19-10-11-23(31-2)24(14-19)32-18-20(30)16-29-12-6-3-7-13-29/h4-5,8-11,14,20,30H,3,6-7,12-13,15-18H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyMBFNWWLKOYYCLV-HXUWFJFHSA-N
XLogP3.43
TPSA73.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-methoxy-5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243146
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
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-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42240720
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-(azocan-1-yl)-3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45239833

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol (CID 42098268) is (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(CN(C)Cc2nc3ccccc3[nH]2)cc1OC[C@H](O)CN1CCCCC1.
What is the InChIKey of (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is MBFNWWLKOYYCLV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-28(17-25-26-21-8-4-5-9-22(21)27-25)15-19-10-11-23(31-2)24(14-19)32-18-20(30)16-29-12-6-3-7-13-29/h4-5,8-11,14,20,30H,3,6-7,12-13,15-18H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol?
(2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 438.57 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 42098268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).