5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione

C12H18ClN3O3 — CID 6999512

IUPAC5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(/C=N/CCCCl)C(=O)N(CC)C1=O
InChIInChI=1S/C12H18ClN3O3/c1-3-15-10(17)9(8-14-7-5-6-13)11(18)16(4-2)12(15)19/h8-9H,3-7H2,1-2H3/b14-8+
InChIKeyXBNREAWEAVLEJA-RIYZIHGNSA-N
MW287.75 g/mol
LogP1.13
Rot. Bonds6

About 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 6999512) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID6999512
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(/C=N/CCCCl)C(=O)N(CC)C1=O
InChIInChI=1S/C12H18ClN3O3/c1-3-15-10(17)9(8-14-7-5-6-13)11(18)16(4-2)12(15)19/h8-9H,3-7H2,1-2H3/b14-8+
InChIKeyXBNREAWEAVLEJA-RIYZIHGNSA-N
XLogP1.13
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6944504
5-(Butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029494
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029533
5-[2-(Diethylamino)ethyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7367958
5-[3-(Dimethylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7368085
5-(Ethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7410880

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 6999512) is 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(/C=N/CCCCl)C(=O)N(CC)C1=O.
What is the InChIKey of 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XBNREAWEAVLEJA-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-3-15-10(17)9(8-14-7-5-6-13)11(18)16(4-2)12(15)19/h8-9H,3-7H2,1-2H3/b14-8+.
What are the key properties of 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione?
5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 287.75 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6999512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).