2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine

C22H31N3O2 — CID 118727078

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H31N3O2/c1-26-21-9-8-20(16-22(21)27-2)17-23-10-11-24-12-14-25(15-13-24)18-19-6-4-3-5-7-19/h3-9,16,23H,10-15,17-18H2,1-2H3
InChIKeyJSQVVVUPJGZFME-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.61
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine

2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine (PubChem CID 118727078) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
PubChem CID118727078
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H31N3O2/c1-26-21-9-8-20(16-22(21)27-2)17-23-10-11-24-12-14-25(15-13-24)18-19-6-4-3-5-7-19/h3-9,16,23H,10-15,17-18H2,1-2H3
InChIKeyJSQVVVUPJGZFME-UHFFFAOYSA-N
XLogP2.61
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine (CID 118727078) is 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine is COc1ccc(CNCCN2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is JSQVVVUPJGZFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-26-21-9-8-20(16-22(21)27-2)17-23-10-11-24-12-14-25(15-13-24)18-19-6-4-3-5-7-19/h3-9,16,23H,10-15,17-18H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 369.51 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 118727078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).