N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

C21H29ClN4O3 — CID 120755971

IUPACN-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCCOc1ccc(OCCNC(=O)CN2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-2-27-18-5-7-19(8-6-18)28-13-11-24-21(26)16-25-12-10-23-15-20(25)17-4-3-9-22-14-17;/h3-9,14,20,23H,2,10-13,15-16H2,1H3,(H,24,26);1H
InChIKeyBKQBSHGLCCDWBW-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.04
Rot. Bonds9

About N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (PubChem CID 120755971) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
PubChem CID120755971
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC NameN-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCCOc1ccc(OCCNC(=O)CN2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-2-27-18-5-7-19(8-6-18)28-13-11-24-21(26)16-25-12-10-23-15-20(25)17-4-3-9-22-14-17;/h3-9,14,20,23H,2,10-13,15-16H2,1H3,(H,24,26);1H
InChIKeyBKQBSHGLCCDWBW-UHFFFAOYSA-N
XLogP2.04
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-fluorophenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754797
N-[(3-ethoxyphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755961
N-[2-(2,6-dimethylphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755786
N-benzyl-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755244
N-[2-(2-methoxyphenyl)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754400
2-(4-ethoxyphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732198
N-[2-(4-fluorophenoxy)ethyl]-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756694
N-[(4-methylphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754234
N,N-diethyl-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120869682
N-[(4-methoxyphenyl)carbamoyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755324
N-(2,6-dimethylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755901
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754481

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (CID 120755971) is N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is CCOc1ccc(OCCNC(=O)CN2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The InChIKey is BKQBSHGLCCDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.ClH/c1-2-27-18-5-7-19(8-6-18)28-13-11-24-21(26)16-25-12-10-23-15-20(25)17-4-3-9-22-14-17;/h3-9,14,20,23H,2,10-13,15-16H2,1H3,(H,24,26);1H.
What are the key properties of N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 120755971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).