(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol

C23H38N2O3 — CID 97280602

IUPAC(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN2CCCC2(C)C)ccc1OC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C23H38N2O3/c1-23(2)11-8-14-25(23)16-19-9-10-21(22(15-19)27-3)28-18-20(26)17-24-12-6-4-5-7-13-24/h9-10,15,20,26H,4-8,11-14,16-18H2,1-3H3/t20-/m1/s1
InChIKeyPUEHJGBWOATAII-HXUWFJFHSA-N
MW390.57 g/mol
LogP3.69
Rot. Bonds8

About (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 97280602) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID97280602
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN2CCCC2(C)C)ccc1OC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C23H38N2O3/c1-23(2)11-8-14-25(23)16-19-9-10-21(22(15-19)27-3)28-18-20(26)17-24-12-6-4-5-7-13-24/h9-10,15,20,26H,4-8,11-14,16-18H2,1-3H3/t20-/m1/s1
InChIKeyPUEHJGBWOATAII-HXUWFJFHSA-N
XLogP3.69
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-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

1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72939166
1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97281091
(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97269328
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 72920608
1-[4-(4-azaspiro[2.5]octan-4-ylmethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72933855
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol (CID 97280602) is (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol is COc1cc(CN2CCCC2(C)C)ccc1OC[C@H](O)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is PUEHJGBWOATAII-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-23(2)11-8-14-25(23)16-19-9-10-21(22(15-19)27-3)28-18-20(26)17-24-12-6-4-5-7-13-24/h9-10,15,20,26H,4-8,11-14,16-18H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 390.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 97280602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).