1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride

C12H21ClN3O2- — CID 53347137

IUPAC1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride
SMILES[Cl-].[H]/N=C1\N(CCCC)C(=O)NC(=O)C1(CC)CC
InChIInChI=1S/C12H21N3O2.ClH/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17;/h13H,4-8H2,1-3H3,(H,14,16,17);1H/p-1/b13-9-;
InChIKeyLAICODVSXSXRDE-CHHCPSLASA-M
MW274.77 g/mol
LogP-0.87
Rot. Bonds5

About 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride

1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride (PubChem CID 53347137) has the molecular formula C12H21ClN3O2- and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride.

Molecular Properties

Compound Name1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride
PubChem CID53347137
Molecular FormulaC12H21ClN3O2-
Molecular Weight274.77 g/mol
Exact Mass274.13
IUPAC Name1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride
SMILES[Cl-].[H]/N=C1\N(CCCC)C(=O)NC(=O)C1(CC)CC
InChIInChI=1S/C12H21N3O2.ClH/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17;/h13H,4-8H2,1-3H3,(H,14,16,17);1H/p-1/b13-9-;
InChIKeyLAICODVSXSXRDE-CHHCPSLASA-M
XLogP-0.87
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride?
The IUPAC name of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride (CID 53347137) is 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride.
What is the SMILES notation for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride?
The canonical SMILES for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride is [Cl-].[H]/N=C1\N(CCCC)C(=O)NC(=O)C1(CC)CC.
What is the InChIKey of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride?
The InChIKey is LAICODVSXSXRDE-CHHCPSLASA-M. The full InChI is InChI=1S/C12H21N3O2.ClH/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17;/h13H,4-8H2,1-3H3,(H,14,16,17);1H/p-1/b13-9-;.
What are the key properties of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride?
1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride has a molecular weight of 274.77 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride is sourced from PubChem (CID 53347137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).