1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine

C19H31N2O3P — CID 91261966

IUPAC1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
SMILESCCOP(=O)(CC=Cc1cccc(CN2CCN(C)CC2)c1)OCC
InChIInChI=1S/C19H31N2O3P/c1-4-23-25(22,24-5-2)15-7-10-18-8-6-9-19(16-18)17-21-13-11-20(3)12-14-21/h6-10,16H,4-5,11-15,17H2,1-3H3
InChIKeyLYQZWNRTPIBARG-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.71
Rot. Bonds9

About 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine

1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 91261966) has the molecular formula C19H31N2O3P and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
PubChem CID91261966
Molecular FormulaC19H31N2O3P
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
SMILESCCOP(=O)(CC=Cc1cccc(CN2CCN(C)CC2)c1)OCC
InChIInChI=1S/C19H31N2O3P/c1-4-23-25(22,24-5-2)15-7-10-18-8-6-9-19(16-18)17-21-13-11-20(3)12-14-21/h6-10,16H,4-5,11-15,17H2,1-3H3
InChIKeyLYQZWNRTPIBARG-UHFFFAOYSA-N
XLogP3.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
3-[2-(4-methylpiperazin-1-yl)ethyl]benzaldehyde
CID 153054255
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine
CID 87575072
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
CID 58832495
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine (CID 91261966) is 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine is CCOP(=O)(CC=Cc1cccc(CN2CCN(C)CC2)c1)OCC.
What is the InChIKey of 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is LYQZWNRTPIBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O3P/c1-4-23-25(22,24-5-2)15-7-10-18-8-6-9-19(16-18)17-21-13-11-20(3)12-14-21/h6-10,16H,4-5,11-15,17H2,1-3H3.
What are the key properties of 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine?
1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 366.44 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 91261966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).