1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol

C24H35N3O2 — CID 72930833

IUPAC1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(CCc1ccccn1)Cc1cccc(OCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C24H35N3O2/c1-26(16-12-22-10-4-5-13-25-22)18-21-9-8-11-24(17-21)29-20-23(28)19-27-14-6-2-3-7-15-27/h4-5,8-11,13,17,23,28H,2-3,6-7,12,14-16,18-20H2,1H3
InChIKeyNZTSMHLXVGISIW-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.37
Rot. Bonds10

About 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 72930833) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID72930833
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(CCc1ccccn1)Cc1cccc(OCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C24H35N3O2/c1-26(16-12-22-10-4-5-13-25-22)18-21-9-8-11-24(17-21)29-20-23(28)19-27-14-6-2-3-7-15-27/h4-5,8-11,13,17,23,28H,2-3,6-7,12,14-16,18-20H2,1H3
InChIKeyNZTSMHLXVGISIW-UHFFFAOYSA-N
XLogP3.37
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45219743
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97273675
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45208391
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45195045
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol (CID 72930833) is 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol is CN(CCc1ccccn1)Cc1cccc(OCC(O)CN2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is NZTSMHLXVGISIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-26(16-12-22-10-4-5-13-25-22)18-21-9-8-11-24(17-21)29-20-23(28)19-27-14-6-2-3-7-15-27/h4-5,8-11,13,17,23,28H,2-3,6-7,12,14-16,18-20H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 397.56 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 72930833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).