N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine

C20H26N2O4 — CID 19079015

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccccc1NCCCNCC1COc2cccc(OC)c2O1
InChIInChI=1S/C20H26N2O4/c1-23-17-8-4-3-7-16(17)22-12-6-11-21-13-15-14-25-19-10-5-9-18(24-2)20(19)26-15/h3-5,7-10,15,21-22H,6,11-14H2,1-2H3
InChIKeyCRJAXYUEXJJYKH-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.94
Rot. Bonds9

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine (PubChem CID 19079015) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
PubChem CID19079015
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccccc1NCCCNCC1COc2cccc(OC)c2O1
InChIInChI=1S/C20H26N2O4/c1-23-17-8-4-3-7-16(17)22-12-6-11-21-13-15-14-25-19-10-5-9-18(24-2)20(19)26-15/h3-5,7-10,15,21-22H,6,11-14H2,1-2H3
InChIKeyCRJAXYUEXJJYKH-UHFFFAOYSA-N
XLogP2.94
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine (CID 19079015) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine is COc1ccccc1NCCCNCC1COc2cccc(OC)c2O1.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine?
The InChIKey is CRJAXYUEXJJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-23-17-8-4-3-7-16(17)22-12-6-11-21-13-15-14-25-19-10-5-9-18(24-2)20(19)26-15/h3-5,7-10,15,21-22H,6,11-14H2,1-2H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine has a molecular weight of 358.44 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 19079015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).