4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol

C22H31N3O2 — CID 118727082

IUPAC4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C22H31N3O2/c1-27-22-16-20(8-9-21(22)26)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-3-2-4-7-19/h2-4,6-9,16,23,26H,5,10-15,17-18H2,1H3
InChIKeyZWTDIOBSVNMFTJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.70
Rot. Bonds9

About 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol

4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol (PubChem CID 118727082) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
PubChem CID118727082
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C22H31N3O2/c1-27-22-16-20(8-9-21(22)26)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-3-2-4-7-19/h2-4,6-9,16,23,26H,5,10-15,17-18H2,1H3
InChIKeyZWTDIOBSVNMFTJ-UHFFFAOYSA-N
XLogP2.70
TPSA47.97 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 ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28657716
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247
2-methoxy-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]phenol
CID 61239312
2-ethoxy-4-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657313
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
2-methoxy-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 43178235
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45215278
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol (CID 118727082) is 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol is COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?
The InChIKey is ZWTDIOBSVNMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-27-22-16-20(8-9-21(22)26)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-3-2-4-7-19/h2-4,6-9,16,23,26H,5,10-15,17-18H2,1H3.
What are the key properties of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?
4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol has a molecular weight of 369.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 118727082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).