(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol

C20H33ClN2O3 — CID 97282607

IUPAC(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCOCCN(C)Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCCCCC1
InChIInChI=1S/C20H33ClN2O3/c1-22(11-12-25-2)14-17-13-18(21)7-8-20(17)26-16-19(24)15-23-9-5-3-4-6-10-23/h7-8,13,19,24H,3-6,9-12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyWSQUNZUCOMBUJB-IBGZPJMESA-N
MW384.95 g/mol
LogP3.03
Rot. Bonds10

About (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol

(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 97282607) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID97282607
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCOCCN(C)Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCCCCC1
InChIInChI=1S/C20H33ClN2O3/c1-22(11-12-25-2)14-17-13-18(21)7-8-20(17)26-16-19(24)15-23-9-5-3-4-6-10-23/h7-8,13,19,24H,3-6,9-12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyWSQUNZUCOMBUJB-IBGZPJMESA-N
XLogP3.03
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
(2R)-1-[2-[[benzyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25377026
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenol
CID 46840087
1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45217623
1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45209311
(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277361
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol (CID 97282607) is (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol is COCCN(C)Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is WSQUNZUCOMBUJB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33ClN2O3/c1-22(11-12-25-2)14-17-13-18(21)7-8-20(17)26-16-19(24)15-23-9-5-3-4-6-10-23/h7-8,13,19,24H,3-6,9-12,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 384.95 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 97282607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).