2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine

C32H40N2O5 — CID 67847172

About 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine

2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine (PubChem CID 67847172) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine
• PubChem CID: 67847172
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine
• SMILES: CCC(=C(c1ccc(OCOC)cc1)c1ccc(OC(CN(C)C)CN(C)C)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H40N2O5/c1-7-29(25-12-17-30-31(18-25)38-22-37-30)32(23-8-13-26(14-9-23)36-21-35-6)24-10-15-27(16-11-24)39-28(19-33(2)3)20-34(4)5/h8-18,28H,7,19-22H2,1-6H3
• InChIKey: KHVZRXRJTNPAPD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 52.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine?

The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine (CID 67847172) is 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine.

What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine?

The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine is CCC(=C(c1ccc(OCOC)cc1)c1ccc(OC(CN(C)C)CN(C)C)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine?

The InChIKey is KHVZRXRJTNPAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-7-29(25-12-17-30-31(18-25)38-22-37-30)32(23-8-13-26(14-9-23)36-21-35-6)24-10-15-27(16-11-24)39-28(19-33(2)3)20-34(4)5/h8-18,28H,7,19-22H2,1-6H3.

What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine?

2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine has a molecular weight of 532.68 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine is sourced from PubChem (CID 67847172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).