1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione

C17H29N3O3 — CID 154726407

IUPAC1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)C(=CN(CC)CC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C17H29N3O3/c1-5-9-11-19-15(21)14(13-18(7-3)8-4)16(22)20(17(19)23)12-10-6-2/h13H,5-12H2,1-4H3
InChIKeyJWAJUKGAEHECOU-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.60
Rot. Bonds9

About 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione

1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 154726407) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID154726407
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)C(=CN(CC)CC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C17H29N3O3/c1-5-9-11-19-15(21)14(13-18(7-3)8-4)16(22)20(17(19)23)12-10-6-2/h13H,5-12H2,1-4H3
InChIKeyJWAJUKGAEHECOU-UHFFFAOYSA-N
XLogP2.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione (CID 154726407) is 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)C(=CN(CC)CC)C(=O)N(CCCC)C1=O.
What is the InChIKey of 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is JWAJUKGAEHECOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-5-9-11-19-15(21)14(13-18(7-3)8-4)16(22)20(17(19)23)12-10-6-2/h13H,5-12H2,1-4H3.
What are the key properties of 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 323.44 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 154726407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).