2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide

C18H21N7O4 — CID 3368149

IUPAC2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide
SMILESCC(COc1ccccc1C(N)=O)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H21N7O4/c1-10(9-29-12-8-6-5-7-11(12)14(19)26)21-22-17-20-15-13(23(17)2)16(27)25(4)18(28)24(15)3/h5-8H,9H2,1-4H3,(H2,19,26)(H,20,22)
InChIKeyQEAHEWMBCGUNGU-UHFFFAOYSA-N
MW399.41 g/mol
LogP-0.06
Rot. Bonds6

About 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide

2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide (PubChem CID 3368149) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide.

Molecular Properties

Compound Name2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide
PubChem CID3368149
Molecular FormulaC18H21N7O4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Name2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide
SMILESCC(COc1ccccc1C(N)=O)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H21N7O4/c1-10(9-29-12-8-6-5-7-11(12)14(19)26)21-22-17-20-15-13(23(17)2)16(27)25(4)18(28)24(15)3/h5-8H,9H2,1-4H3,(H2,19,26)(H,20,22)
InChIKeyQEAHEWMBCGUNGU-UHFFFAOYSA-N
XLogP-0.06
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide?
The IUPAC name of 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide (CID 3368149) is 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide.
What is the SMILES notation for 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide?
The canonical SMILES for 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide is CC(COc1ccccc1C(N)=O)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide?
The InChIKey is QEAHEWMBCGUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-10(9-29-12-8-6-5-7-11(12)14(19)26)21-22-17-20-15-13(23(17)2)16(27)25(4)18(28)24(15)3/h5-8H,9H2,1-4H3,(H2,19,26)(H,20,22).
What are the key properties of 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide?
2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide has a molecular weight of 399.41 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide is sourced from PubChem (CID 3368149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).