[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium

C11H19I2N4O2Y- — CID 161004226

IUPAC[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium
SMILESC.CCNC1N=C(C)C=CN(CC([NH-])=O)C1=O.II.[Y]
InChIInChI=1S/C10H16N4O2.CH4.I2.Y/c1-3-12-9-10(16)14(6-8(11)15)5-4-7(2)13-9;;1-2;/h4-5,9,12H,3,6H2,1-2H3,(H2,11,15);1H4;;/p-1
InChIKeyNOAGJYWXHUQICD-UHFFFAOYSA-M
MW582.01 g/mol
LogP2.72
Rot. Bonds4

About [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium

[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium (PubChem CID 161004226) has the molecular formula C11H19I2N4O2Y- and a molecular weight of 582.01 g/mol. Its IUPAC name is [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium.

Molecular Properties

Compound Name[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium
PubChem CID161004226
Molecular FormulaC11H19I2N4O2Y-
Molecular Weight582.01 g/mol
Exact Mass581.87
IUPAC Name[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium
SMILESC.CCNC1N=C(C)C=CN(CC([NH-])=O)C1=O.II.[Y]
InChIInChI=1S/C10H16N4O2.CH4.I2.Y/c1-3-12-9-10(16)14(6-8(11)15)5-4-7(2)13-9;;1-2;/h4-5,9,12H,3,6H2,1-2H3,(H2,11,15);1H4;;/p-1
InChIKeyNOAGJYWXHUQICD-UHFFFAOYSA-M
XLogP2.72
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.01
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium with MolForge

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Launch Full Analysis

Related Compounds

2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one
CID 20711607
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;yttrium
CID 59976274
2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane
CID 158490253
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;yttrium
CID 158959432
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;yttrium(3+)
CID 20711611
2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetamide
CID 20711612
4-Methyl-1-(2-oxo-2-piperazin-1-ylethyl)pyrimidin-2-one
CID 114217405

Frequently Asked Questions

What is the IUPAC name of [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium?
The IUPAC name of [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium (CID 161004226) is [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium.
What is the SMILES notation for [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium?
The canonical SMILES for [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium is C.CCNC1N=C(C)C=CN(CC([NH-])=O)C1=O.II.[Y].
What is the InChIKey of [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium?
The InChIKey is NOAGJYWXHUQICD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N4O2.CH4.I2.Y/c1-3-12-9-10(16)14(6-8(11)15)5-4-7(2)13-9;;1-2;/h4-5,9,12H,3,6H2,1-2H3,(H2,11,15);1H4;;/p-1.
What are the key properties of [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium?
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium has a molecular weight of 582.01 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium is sourced from PubChem (CID 161004226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).