2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

C23H32ClN3O2 — CID 119390993

IUPAC2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCc1ccccc1COc1cccc(CC(=O)NCCCN2CCNCC2)c1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-19-6-2-3-8-21(19)18-28-22-9-4-7-20(16-22)17-23(27)25-10-5-13-26-14-11-24-12-15-26;/h2-4,6-9,16,24H,5,10-15,17-18H2,1H3,(H,25,27);1H
InChIKeyNLSWKJKLVSREOZ-UHFFFAOYSA-N
MW417.98 g/mol
LogP2.95
Rot. Bonds9

About 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 119390993) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID119390993
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCc1ccccc1COc1cccc(CC(=O)NCCCN2CCNCC2)c1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-19-6-2-3-8-21(19)18-28-22-9-4-7-20(16-22)17-23(27)25-10-5-13-26-14-11-24-12-15-26;/h2-4,6-9,16,24H,5,10-15,17-18H2,1H3,(H,25,27);1H
InChIKeyNLSWKJKLVSREOZ-UHFFFAOYSA-N
XLogP2.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-methylphenyl)methoxy]phenyl]-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119446399
2-(2-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 43443368
N-(3-aminopropyl)-2-[3-[(2-methylphenyl)methoxy]phenyl]acetamide;hydrochloride
CID 119405187
N-(2-aminoethyl)-2-[3-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 119382324
N-(3-hydroxybutyl)-2-[3-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 111433717
3-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119393865
2-[3-[(2-methylphenyl)methoxy]phenyl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576623
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
N-[3-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethoxy]phenyl]furan-2-carboxamide;hydrochloride
CID 119392955
3-(phenoxymethyl)-N-(3-piperazin-1-ylpropyl)furan-2-carboxamide
CID 119393656
N-(3-piperazin-1-ylpropyl)-3-(thiophen-2-ylmethoxy)benzamide;hydrochloride
CID 119394379
N-(3-piperazin-1-ylpropyl)-3-(pyridin-3-ylmethoxy)benzamide
CID 119391833

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 119390993) is 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is Cc1ccccc1COc1cccc(CC(=O)NCCCN2CCNCC2)c1.Cl.
What is the InChIKey of 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is NLSWKJKLVSREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.ClH/c1-19-6-2-3-8-21(19)18-28-22-9-4-7-20(16-22)17-23(27)25-10-5-13-26-14-11-24-12-15-26;/h2-4,6-9,16,24H,5,10-15,17-18H2,1H3,(H,25,27);1H.
What are the key properties of 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 119390993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).