1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine

C24H32N2O2 — CID 101370811

IUPAC1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine
SMILESCC(c1cccc(COCCN2CC2)c1)c1cccc(COCCN2CC2)c1
InChIInChI=1S/C24H32N2O2/c1-20(23-6-2-4-21(16-23)18-27-14-12-25-8-9-25)24-7-3-5-22(17-24)19-28-15-13-26-10-11-26/h2-7,16-17,20H,8-15,18-19H2,1H3
InChIKeyQEEKKCLYHXNCHA-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.50
Rot. Bonds12

About 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine

1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine (PubChem CID 101370811) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine.

Molecular Properties

Compound Name1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine
PubChem CID101370811
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine
SMILESCC(c1cccc(COCCN2CC2)c1)c1cccc(COCCN2CC2)c1
InChIInChI=1S/C24H32N2O2/c1-20(23-6-2-4-21(16-23)18-27-14-12-25-8-9-25)24-7-3-5-22(17-24)19-28-15-13-26-10-11-26/h2-7,16-17,20H,8-15,18-19H2,1H3
InChIKeyQEEKKCLYHXNCHA-UHFFFAOYSA-N
XLogP3.50
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine?
The IUPAC name of 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine (CID 101370811) is 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine.
What is the SMILES notation for 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine?
The canonical SMILES for 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine is CC(c1cccc(COCCN2CC2)c1)c1cccc(COCCN2CC2)c1.
What is the InChIKey of 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine?
The InChIKey is QEEKKCLYHXNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-20(23-6-2-4-21(16-23)18-27-14-12-25-8-9-25)24-7-3-5-22(17-24)19-28-15-13-26-10-11-26/h2-7,16-17,20H,8-15,18-19H2,1H3.
What are the key properties of 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine?
1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine has a molecular weight of 380.53 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine is sourced from PubChem (CID 101370811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).