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

C14H22N4O3 — CID 7461734

IUPAC5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCCN(C)C)C1=O
InChIInChI=1S/C14H22N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11H,1,6-9H2,2-4H3,(H,16,19,21)/b15-10+
InChIKeyJEANPMKWWYIPSN-XNTDXEJSSA-N
MW294.35 g/mol
LogP0.28
Rot. Bonds7

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

5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7461734) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7461734
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCCN(C)C)C1=O
InChIInChI=1S/C14H22N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11H,1,6-9H2,2-4H3,(H,16,19,21)/b15-10+
InChIKeyJEANPMKWWYIPSN-XNTDXEJSSA-N
XLogP0.28
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.28
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

5-Propan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 23363530
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
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-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7460989
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
Dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
CID 7461047
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

Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7461734) is 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[3-(dimethylamino)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(C)C)C1=O.
What is the InChIKey of 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JEANPMKWWYIPSN-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11H,1,6-9H2,2-4H3,(H,16,19,21)/b15-10+.
What are the key properties of 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 294.35 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).