4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine

C20H30N2O — CID 102125185

IUPAC4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine
SMILESCc1ccc(/C=C/C(C2NC2CC(C)C)N2CCOCC2)cc1
InChIInChI=1S/C20H30N2O/c1-15(2)14-18-20(21-18)19(22-10-12-23-13-11-22)9-8-17-6-4-16(3)5-7-17/h4-9,15,18-21H,10-14H2,1-3H3/b9-8+
InChIKeySYTNUADBYJFMSN-CMDGGOBGSA-N
MW314.47 g/mol
LogP3.10
Rot. Bonds6

About 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine

4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine (PubChem CID 102125185) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine.

Molecular Properties

Compound Name4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine
PubChem CID102125185
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine
SMILESCc1ccc(/C=C/C(C2NC2CC(C)C)N2CCOCC2)cc1
InChIInChI=1S/C20H30N2O/c1-15(2)14-18-20(21-18)19(22-10-12-23-13-11-22)9-8-17-6-4-16(3)5-7-17/h4-9,15,18-21H,10-14H2,1-3H3/b9-8+
InChIKeySYTNUADBYJFMSN-CMDGGOBGSA-N
XLogP3.10
TPSA34.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine?
The IUPAC name of 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine (CID 102125185) is 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine.
What is the SMILES notation for 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine?
The canonical SMILES for 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine is Cc1ccc(/C=C/C(C2NC2CC(C)C)N2CCOCC2)cc1.
What is the InChIKey of 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine?
The InChIKey is SYTNUADBYJFMSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H30N2O/c1-15(2)14-18-20(21-18)19(22-10-12-23-13-11-22)9-8-17-6-4-16(3)5-7-17/h4-9,15,18-21H,10-14H2,1-3H3/b9-8+.
What are the key properties of 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine?
4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine has a molecular weight of 314.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-methylphenyl)-1-[3-(2-methylpropyl)aziridin-2-yl]prop-2-enyl]morpholine is sourced from PubChem (CID 102125185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).