(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C19H24N4O4 — CID 7474547

IUPAC(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/[C@H]2CCCC[C@@H]2N)C1=O
InChIInChI=1S/C19H24N4O4/c1-2-27-16-10-6-5-9-15(16)23-18(25)12(17(24)22-19(23)26)11-21-14-8-4-3-7-13(14)20/h5-6,9-14H,2-4,7-8,20H2,1H3,(H,22,24,26)/b21-11+/t12-,13+,14+/m1/s1
InChIKeyUFERNFUCCSCJTH-PNBGGXMFSA-N
MW372.43 g/mol
LogP1.62
Rot. Bonds5

About (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7474547) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7474547
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/[C@H]2CCCC[C@@H]2N)C1=O
InChIInChI=1S/C19H24N4O4/c1-2-27-16-10-6-5-9-15(16)23-18(25)12(17(24)22-19(23)26)11-21-14-8-4-3-7-13(14)20/h5-6,9-14H,2-4,7-8,20H2,1H3,(H,22,24,26)/b21-11+/t12-,13+,14+/m1/s1
InChIKeyUFERNFUCCSCJTH-PNBGGXMFSA-N
XLogP1.62
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474403
(5R)-5-[[(1R,2S)-2-aminocyclohexyl]iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11905709
(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955907
[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
CID 7461937
[(1S,2S)-2-[[(5S)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
CID 11905747
5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7029545
(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 821551
9-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713932
[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
CID 11907797
2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile
CID 43369792
1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2829203
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 7474547) is (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/[C@H]2CCCC[C@@H]2N)C1=O.
What is the InChIKey of (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UFERNFUCCSCJTH-PNBGGXMFSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-27-16-10-6-5-9-15(16)23-18(25)12(17(24)22-19(23)26)11-21-14-8-4-3-7-13(14)20/h5-6,9-14H,2-4,7-8,20H2,1H3,(H,22,24,26)/b21-11+/t12-,13+,14+/m1/s1.
What are the key properties of (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 372.43 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).