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

C20H33ClN2O3 — CID 72917996

IUPAC1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCOCCN(C)Cc1cc(Cl)ccc1OCC(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
InChIKeyWSQUNZUCOMBUJB-UHFFFAOYSA-N
MW384.95 g/mol
LogP3.03
Rot. Bonds10

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

1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 72917996) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID72917996
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCOCCN(C)Cc1cc(Cl)ccc1OCC(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
InChIKeyWSQUNZUCOMBUJB-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol (CID 72917996) is 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol is COCCN(C)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is WSQUNZUCOMBUJB-UHFFFAOYSA-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.
What are the key properties of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
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 1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 72917996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).