2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

C20H29ClN4O3 — CID 71790534

IUPAC2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCCOc1ccc(OCC(=O)N2CCCN(CCn3cccn3)CC2)cc1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-2-26-18-5-7-19(8-6-18)27-17-20(25)23-11-4-10-22(13-15-23)14-16-24-12-3-9-21-24;/h3,5-9,12H,2,4,10-11,13-17H2,1H3;1H
InChIKeyCLCVPDFEEVXTJR-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.32
Rot. Bonds8

About 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 71790534) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID71790534
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCCOc1ccc(OCC(=O)N2CCCN(CCn3cccn3)CC2)cc1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-2-26-18-5-7-19(8-6-18)27-17-20(25)23-11-4-10-22(13-15-23)14-16-24-12-3-9-21-24;/h3,5-9,12H,2,4,10-11,13-17H2,1H3;1H
InChIKeyCLCVPDFEEVXTJR-UHFFFAOYSA-N
XLogP2.32
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 71790534) is 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is CCOc1ccc(OCC(=O)N2CCCN(CCn3cccn3)CC2)cc1.Cl.
What is the InChIKey of 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is CLCVPDFEEVXTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.ClH/c1-2-26-18-5-7-19(8-6-18)27-17-20(25)23-11-4-10-22(13-15-23)14-16-24-12-3-9-21-24;/h3,5-9,12H,2,4,10-11,13-17H2,1H3;1H.
What are the key properties of 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 71790534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).