N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine

C12H20N6O — CID 23422520

IUPACN-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine
SMILESc1ncc(CNCCOCCNCc2cnc[nH]2)[nH]1
InChIInChI=1S/C12H20N6O/c1(13-5-11-7-15-9-17-11)3-19-4-2-14-6-12-8-16-10-18-12/h7-10,13-14H,1-6H2,(H,15,17)(H,16,18)
InChIKeyPFGIWZDVLKENAC-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.03
Rot. Bonds10

About N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine

N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine (PubChem CID 23422520) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine
PubChem CID23422520
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC NameN-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine
SMILESc1ncc(CNCCOCCNCc2cnc[nH]2)[nH]1
InChIInChI=1S/C12H20N6O/c1(13-5-11-7-15-9-17-11)3-19-4-2-14-6-12-8-16-10-18-12/h7-10,13-14H,1-6H2,(H,15,17)(H,16,18)
InChIKeyPFGIWZDVLKENAC-UHFFFAOYSA-N
XLogP0.03
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine (CID 23422520) is N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine is c1ncc(CNCCOCCNCc2cnc[nH]2)[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine?
The InChIKey is PFGIWZDVLKENAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1(13-5-11-7-15-9-17-11)3-19-4-2-14-6-12-8-16-10-18-12/h7-10,13-14H,1-6H2,(H,15,17)(H,16,18).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine?
N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine has a molecular weight of 264.33 g/mol, XLogP of 0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]ethanamine is sourced from PubChem (CID 23422520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).