2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine

C38H45N7O3 — CID 25126081

IUPAC2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C38H45N7O3/c39-13-18-46-19-20-47-21-22-48-38-24-32(26-44(28-34-9-1-5-14-40-34)29-35-10-2-6-15-41-35)23-33(25-38)27-45(30-36-11-3-7-16-42-36)31-37-12-4-8-17-43-37/h1-12,14-17,23-25H,13,18-22,26-31,39H2
InChIKeyDXMWSOVSPRJJAG-UHFFFAOYSA-N
MW647.82 g/mol
LogP5.04
Rot. Bonds21

About 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine (PubChem CID 25126081) has the molecular formula C38H45N7O3 and a molecular weight of 647.82 g/mol. Its IUPAC name is 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine
PubChem CID25126081
Molecular FormulaC38H45N7O3
Molecular Weight647.82 g/mol
Exact Mass647.36
IUPAC Name2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C38H45N7O3/c39-13-18-46-19-20-47-21-22-48-38-24-32(26-44(28-34-9-1-5-14-40-34)29-35-10-2-6-15-41-35)23-33(25-38)27-45(30-36-11-3-7-16-42-36)31-37-12-4-8-17-43-37/h1-12,14-17,23-25H,13,18-22,26-31,39H2
InChIKeyDXMWSOVSPRJJAG-UHFFFAOYSA-N
XLogP5.04
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine (CID 25126081) is 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is DXMWSOVSPRJJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O3/c39-13-18-46-19-20-47-21-22-48-38-24-32(26-44(28-34-9-1-5-14-40-34)29-35-10-2-6-15-41-35)23-33(25-38)27-45(30-36-11-3-7-16-42-36)31-37-12-4-8-17-43-37/h1-12,14-17,23-25H,13,18-22,26-31,39H2.
What are the key properties of 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 647.82 g/mol, XLogP of 5.04, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 25126081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).