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

C12H22ClN3O2 — CID 2834662

IUPAC1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride
SMILESCl.[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/b13-9-;
InChIKeyLAICODVSXSXRDE-CHHCPSLASA-N
MW275.78 g/mol
LogP2.54
Rot. Bonds5

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

1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride (PubChem CID 2834662) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride
PubChem CID2834662
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride
SMILESCl.[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/b13-9-;
InChIKeyLAICODVSXSXRDE-CHHCPSLASA-N
XLogP2.54
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride?
The IUPAC name of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride (CID 2834662) is 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride.
What is the SMILES notation for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride?
The canonical SMILES for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride 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;hydrochloride?
The InChIKey is LAICODVSXSXRDE-CHHCPSLASA-N. 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/b13-9-;.
What are the key properties of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride?
1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.54, 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;hydrochloride is sourced from PubChem (CID 2834662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).