5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione

C23H33N3O4 — CID 7369778

IUPAC5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCCC[C@@H](CC)COCCC/N=C(\C)C1C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C23H33N3O4/c1-4-6-11-18(5-2)16-30-15-10-14-24-17(3)20-21(27)25-23(29)26(22(20)28)19-12-8-7-9-13-19/h7-9,12-13,18,20H,4-6,10-11,14-16H2,1-3H3,(H,25,27,29)/b24-17+/t18-,20?/m1/s1
InChIKeyFGGSESHLNSVGKD-PQXNUMGHSA-N
MW415.53 g/mol
LogP3.97
Rot. Bonds12

About 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione

5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 7369778) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID7369778
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCCC[C@@H](CC)COCCC/N=C(\C)C1C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C23H33N3O4/c1-4-6-11-18(5-2)16-30-15-10-14-24-17(3)20-21(27)25-23(29)26(22(20)28)19-12-8-7-9-13-19/h7-9,12-13,18,20H,4-6,10-11,14-16H2,1-3H3,(H,25,27,29)/b24-17+/t18-,20?/m1/s1
InChIKeyFGGSESHLNSVGKD-PQXNUMGHSA-N
XLogP3.97
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.97
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'}

Analyze 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione with MolForge

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

Launch Full Analysis

Related Compounds

5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 7461320
5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 136828572
3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium
CID 7461690
1-(4-chlorophenyl)-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461677
5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 7474354
2-(2-ethylhexoxy)acetic acid
CID 11651287
4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
5-acetyl-1-hexan-2-yl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 67915372
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7506254
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-ethylhexoxy)propyl]benzamide
CID 3775546
(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6566015

Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 7369778) is 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione is CCCC[C@@H](CC)COCCC/N=C(\C)C1C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FGGSESHLNSVGKD-PQXNUMGHSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-4-6-11-18(5-2)16-30-15-10-14-24-17(3)20-21(27)25-23(29)26(22(20)28)19-12-8-7-9-13-19/h7-9,12-13,18,20H,4-6,10-11,14-16H2,1-3H3,(H,25,27,29)/b24-17+/t18-,20?/m1/s1.
What are the key properties of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 415.53 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).