3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide

C15H18N2O2 — CID 72756095

IUPAC3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide
SMILESCCN(CC)C(=O)C1(C)OC1c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-4-17(5-2)14(18)15(3)13(19-15)12-8-6-11(10-16)7-9-12/h6-9,13H,4-5H2,1-3H3
InChIKeySEMBNSRBUPGTJW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.26
Rot. Bonds4

About 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide

3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide (PubChem CID 72756095) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide
PubChem CID72756095
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide
SMILESCCN(CC)C(=O)C1(C)OC1c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-4-17(5-2)14(18)15(3)13(19-15)12-8-6-11(10-16)7-9-12/h6-9,13H,4-5H2,1-3H3
InChIKeySEMBNSRBUPGTJW-UHFFFAOYSA-N
XLogP2.26
TPSA56.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
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 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide?
The IUPAC name of 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide (CID 72756095) is 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide?
The canonical SMILES for 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide is CCN(CC)C(=O)C1(C)OC1c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide?
The InChIKey is SEMBNSRBUPGTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-17(5-2)14(18)15(3)13(19-15)12-8-6-11(10-16)7-9-12/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide?
3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide is sourced from PubChem (CID 72756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).