1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione

C16H22N6O2 — CID 177155602

IUPAC1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione
SMILES[H]/N=C(/c1ccc(N2CCNCC2)cc1NC)N1CCC(=O)NC1=O
InChIInChI=1S/C16H22N6O2/c1-18-13-10-11(21-8-5-19-6-9-21)2-3-12(13)15(17)22-7-4-14(23)20-16(22)24/h2-3,10,17-19H,4-9H2,1H3,(H,20,23,24)/b17-15-
InChIKeyKQYIEFLRGOZBCS-ICFOKQHNSA-N
MW330.39 g/mol
LogP0.41
Rot. Bonds3

About 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione

1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione (PubChem CID 177155602) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione
PubChem CID177155602
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione
SMILES[H]/N=C(/c1ccc(N2CCNCC2)cc1NC)N1CCC(=O)NC1=O
InChIInChI=1S/C16H22N6O2/c1-18-13-10-11(21-8-5-19-6-9-21)2-3-12(13)15(17)22-7-4-14(23)20-16(22)24/h2-3,10,17-19H,4-9H2,1H3,(H,20,23,24)/b17-15-
InChIKeyKQYIEFLRGOZBCS-ICFOKQHNSA-N
XLogP0.41
TPSA100.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione (CID 177155602) is 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione is [H]/N=C(/c1ccc(N2CCNCC2)cc1NC)N1CCC(=O)NC1=O.
What is the InChIKey of 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione?
The InChIKey is KQYIEFLRGOZBCS-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-18-13-10-11(21-8-5-19-6-9-21)2-3-12(13)15(17)22-7-4-14(23)20-16(22)24/h2-3,10,17-19H,4-9H2,1H3,(H,20,23,24)/b17-15-.
What are the key properties of 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione?
1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-4-piperazin-1-ylbenzenecarboximidoyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177155602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).