methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate

C22H28N2O2 — CID 69085600

IUPACmethyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,21(25)26-3)19-9-11-20(12-10-19)24-15-13-23(14-16-24)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3
InChIKeyQLILPLCFINHCOW-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate

methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate (PubChem CID 69085600) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
PubChem CID69085600
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namemethyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,21(25)26-3)19-9-11-20(12-10-19)24-15-13-23(14-16-24)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3
InChIKeyQLILPLCFINHCOW-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
methyl 2-[4-[[4-(4-benzylpiperazin-1-yl)benzoyl]amino]piperidin-1-yl]acetate
CID 54229944
5-(4-benzylpiperazin-1-yl)-N-tert-butylpyridine-2-carboxamide
CID 109193366
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate (CID 69085600) is methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate?
The InChIKey is QLILPLCFINHCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,21(25)26-3)19-9-11-20(12-10-19)24-15-13-23(14-16-24)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3.
What are the key properties of methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate?
methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate has a molecular weight of 352.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 69085600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).