[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol

C20H26N2O2 — CID 167842133

IUPAC[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
SMILESOCC1CCCCN(Cc2ccc(OCc3ccncc3)cc2)C1
InChIInChI=1S/C20H26N2O2/c23-15-19-3-1-2-12-22(14-19)13-17-4-6-20(7-5-17)24-16-18-8-10-21-11-9-18/h4-11,19,23H,1-3,12-16H2
InChIKeyOQVGYPMJGOTJAR-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.26
Rot. Bonds6

About [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol

[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol (PubChem CID 167842133) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol.

Molecular Properties

Compound Name[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
PubChem CID167842133
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
SMILESOCC1CCCCN(Cc2ccc(OCc3ccncc3)cc2)C1
InChIInChI=1S/C20H26N2O2/c23-15-19-3-1-2-12-22(14-19)13-17-4-6-20(7-5-17)24-16-18-8-10-21-11-9-18/h4-11,19,23H,1-3,12-16H2
InChIKeyOQVGYPMJGOTJAR-UHFFFAOYSA-N
XLogP3.26
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
[1-[[2-(aminomethyl)-4-pyridinyl]methyl]piperidin-3-yl]methanol
CID 63887461
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
4-methyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 120909570
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol
CID 97169637
[1-[(6-amino-3-pyridinyl)methyl]piperidin-3-yl]methanol
CID 62177163
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]ethanamine
CID 54794504
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 110908637

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
The IUPAC name of [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol (CID 167842133) is [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol.
What is the SMILES notation for [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
The canonical SMILES for [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol is OCC1CCCCN(Cc2ccc(OCc3ccncc3)cc2)C1.
What is the InChIKey of [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
The InChIKey is OQVGYPMJGOTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-15-19-3-1-2-12-22(14-19)13-17-4-6-20(7-5-17)24-16-18-8-10-21-11-9-18/h4-11,19,23H,1-3,12-16H2.
What are the key properties of [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol?
[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol has a molecular weight of 326.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol is sourced from PubChem (CID 167842133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).