(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate

C17H20N4O3 — CID 170263282

IUPAC(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
SMILESC=N/C(=N\C=C(/C)N1CCC(=O)NC1=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C17H20N4O3/c1-11-7-12(2)9-14(8-11)24-16(18-4)19-10-13(3)21-6-5-15(22)20-17(21)23/h7-10H,4-6H2,1-3H3,(H,20,22,23)/b13-10+,19-16+
InChIKeyHXZXVNVHHSLUSV-CUZICJGVSA-N
MW328.37 g/mol
LogP2.54
Rot. Bonds3

About (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate

(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate (PubChem CID 170263282) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
PubChem CID170263282
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
SMILESC=N/C(=N\C=C(/C)N1CCC(=O)NC1=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C17H20N4O3/c1-11-7-12(2)9-14(8-11)24-16(18-4)19-10-13(3)21-6-5-15(22)20-17(21)23/h7-10H,4-6H2,1-3H3,(H,20,22,23)/b13-10+,19-16+
InChIKeyHXZXVNVHHSLUSV-CUZICJGVSA-N
XLogP2.54
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
The IUPAC name of (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate (CID 170263282) is (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate.
What is the SMILES notation for (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
The canonical SMILES for (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate is C=N/C(=N\C=C(/C)N1CCC(=O)NC1=O)Oc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
The InChIKey is HXZXVNVHHSLUSV-CUZICJGVSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-7-12(2)9-14(8-11)24-16(18-4)19-10-13(3)21-6-5-15(22)20-17(21)23/h7-10H,4-6H2,1-3H3,(H,20,22,23)/b13-10+,19-16+.
What are the key properties of (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate has a molecular weight of 328.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate is sourced from PubChem (CID 170263282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).