(2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone

C16H20N2O2 — CID 10084640

IUPAC(2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone
SMILESC=CCN1CCCN/C1=C\C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O2/c1-3-10-18-11-4-9-17-16(18)12-15(19)13-5-7-14(20-2)8-6-13/h3,5-8,12,17H,1,4,9-11H2,2H3/b16-12+
InChIKeyXRVFAULKTRYPNT-FOWTUZBSSA-N
MW272.35 g/mol
LogP2.20
Rot. Bonds5

About (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone

(2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone (PubChem CID 10084640) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone
PubChem CID10084640
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone
SMILESC=CCN1CCCN/C1=C\C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O2/c1-3-10-18-11-4-9-17-16(18)12-15(19)13-5-7-14(20-2)8-6-13/h3,5-8,12,17H,1,4,9-11H2,2H3/b16-12+
InChIKeyXRVFAULKTRYPNT-FOWTUZBSSA-N
XLogP2.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone?
The IUPAC name of (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone (CID 10084640) is (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone?
The canonical SMILES for (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone is C=CCN1CCCN/C1=C\C(=O)c1ccc(OC)cc1.
What is the InChIKey of (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone?
The InChIKey is XRVFAULKTRYPNT-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-10-18-11-4-9-17-16(18)12-15(19)13-5-7-14(20-2)8-6-13/h3,5-8,12,17H,1,4,9-11H2,2H3/b16-12+.
What are the key properties of (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone?
(2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone has a molecular weight of 272.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-methoxyphenyl)-2-(1-prop-2-enyl-1,3-diazinan-2-ylidene)ethanone is sourced from PubChem (CID 10084640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).