(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C19H29N3O3 — CID 7462064

IUPAC(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CCC2=CCCCC2)C1=O
InChIInChI=1S/C19H29N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h9,16H,3-8,10-13H2,1-2H3,(H,21,23,25)/b20-15+/t16-/m0/s1
InChIKeyKHAAPGRYPLXAEE-WLVMFVESSA-N
MW347.46 g/mol
LogP3.22
Rot. Bonds8

About (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7462064) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7462064
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CCC2=CCCCC2)C1=O
InChIInChI=1S/C19H29N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h9,16H,3-8,10-13H2,1-2H3,(H,21,23,25)/b20-15+/t16-/m0/s1
InChIKeyKHAAPGRYPLXAEE-WLVMFVESSA-N
XLogP3.22
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461169
(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474488
1-butylcyclononene
CID 56981158
1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7309641
2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine
CID 111828775
2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111828774
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
(1S,2S,6S,7S)-4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306611
2-[2-(cyclohexen-1-yl)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110988630

Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7462064) is (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CCC2=CCCCC2)C1=O.
What is the InChIKey of (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KHAAPGRYPLXAEE-WLVMFVESSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h9,16H,3-8,10-13H2,1-2H3,(H,21,23,25)/b20-15+/t16-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 347.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7462064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).