1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine

C22H31N3O2 — CID 70278868

IUPAC1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine
SMILESCCOc1ccc(CNCC2CN(Cc3ccccc3)CCN2)c(OC)c1
InChIInChI=1S/C22H31N3O2/c1-3-27-21-10-9-19(22(13-21)26-2)14-23-15-20-17-25(12-11-24-20)16-18-7-5-4-6-8-18/h4-10,13,20,23-24H,3,11-12,14-17H2,1-2H3
InChIKeyINVPUPGYBPUFCF-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.66
Rot. Bonds9

About 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine

1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine (PubChem CID 70278868) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine
PubChem CID70278868
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine
SMILESCCOc1ccc(CNCC2CN(Cc3ccccc3)CCN2)c(OC)c1
InChIInChI=1S/C22H31N3O2/c1-3-27-21-10-9-19(22(13-21)26-2)14-23-15-20-17-25(12-11-24-20)16-18-7-5-4-6-8-18/h4-10,13,20,23-24H,3,11-12,14-17H2,1-2H3
InChIKeyINVPUPGYBPUFCF-UHFFFAOYSA-N
XLogP2.66
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine (CID 70278868) is 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine is CCOc1ccc(CNCC2CN(Cc3ccccc3)CCN2)c(OC)c1.
What is the InChIKey of 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine?
The InChIKey is INVPUPGYBPUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-27-21-10-9-19(22(13-21)26-2)14-23-15-20-17-25(12-11-24-20)16-18-7-5-4-6-8-18/h4-10,13,20,23-24H,3,11-12,14-17H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine?
1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine has a molecular weight of 369.51 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-2-yl)-N-[(4-ethoxy-2-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 70278868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).