5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C16H26N4O3 — CID 7462014

IUPAC5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCCN(CC)CC)C1=O
InChIInChI=1S/C16H26N4O3/c1-5-10-20-15(22)13(14(21)18-16(20)23)12(4)17-9-8-11-19(6-2)7-3/h5,13H,1,6-11H2,2-4H3,(H,18,21,23)/b17-12+
InChIKeyANKQWSVYHXXLNU-SFQUDFHCSA-N
MW322.41 g/mol
LogP1.06
Rot. Bonds9

About 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7462014) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7462014
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCCN(CC)CC)C1=O
InChIInChI=1S/C16H26N4O3/c1-5-10-20-15(22)13(14(21)18-16(20)23)12(4)17-9-8-11-19(6-2)7-3/h5,13H,1,6-11H2,2-4H3,(H,18,21,23)/b17-12+
InChIKeyANKQWSVYHXXLNU-SFQUDFHCSA-N
XLogP1.06
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
5-[3-(Dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995382
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
Diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367783
5-[2-(Diethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367784
Dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367803
5-[2-(Dimethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367804
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461048
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
Trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7461628

Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7462014) is 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(C)=N/CCCN(CC)CC)C1=O.
What is the InChIKey of 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ANKQWSVYHXXLNU-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-10-20-15(22)13(14(21)18-16(20)23)12(4)17-9-8-11-19(6-2)7-3/h5,13H,1,6-11H2,2-4H3,(H,18,21,23)/b17-12+.
What are the key properties of 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 322.41 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7462014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).