2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide

C14H22N4O4 — CID 134836525

IUPAC2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1C/C=C\CC(NC(C)=O)C(=O)N(C)CC1=O
InChIInChI=1S/C14H22N4O4/c1-10(19)16-11-6-4-5-7-18(8-12(20)15-2)13(21)9-17(3)14(11)22/h4-5,11H,6-9H2,1-3H3,(H,15,20)(H,16,19)/b5-4-
InChIKeyXRTDOUIZDHDMAL-PLNGDYQASA-N
MW310.35 g/mol
LogP-1.52
Rot. Bonds3

About 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide

2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide (PubChem CID 134836525) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide
PubChem CID134836525
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1C/C=C\CC(NC(C)=O)C(=O)N(C)CC1=O
InChIInChI=1S/C14H22N4O4/c1-10(19)16-11-6-4-5-7-18(8-12(20)15-2)13(21)9-17(3)14(11)22/h4-5,11H,6-9H2,1-3H3,(H,15,20)(H,16,19)/b5-4-
InChIKeyXRTDOUIZDHDMAL-PLNGDYQASA-N
XLogP-1.52
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide (CID 134836525) is 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide is CNC(=O)CN1C/C=C\CC(NC(C)=O)C(=O)N(C)CC1=O.
What is the InChIKey of 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide?
The InChIKey is XRTDOUIZDHDMAL-PLNGDYQASA-N. The full InChI is InChI=1S/C14H22N4O4/c1-10(19)16-11-6-4-5-7-18(8-12(20)15-2)13(21)9-17(3)14(11)22/h4-5,11H,6-9H2,1-3H3,(H,15,20)(H,16,19)/b5-4-.
What are the key properties of 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide?
2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide has a molecular weight of 310.35 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide is sourced from PubChem (CID 134836525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).