2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide

C21H25N3O6 — CID 3957591

IUPAC2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCC(N)=O
InChIInChI=1S/C21H25N3O6/c1-2-29-17-11-13(8-9-16(17)30-12-18(22)25)10-15-19(26)23-21(28)24(20(15)27)14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,22,25)(H,23,26,28)
InChIKeyRGCRMJPGMICZTD-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.74
Rot. Bonds7

About 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide

2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 3957591) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
PubChem CID3957591
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCC(N)=O
InChIInChI=1S/C21H25N3O6/c1-2-29-17-11-13(8-9-16(17)30-12-18(22)25)10-15-19(26)23-21(28)24(20(15)27)14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,22,25)(H,23,26,28)
InChIKeyRGCRMJPGMICZTD-UHFFFAOYSA-N
XLogP1.74
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3381297
methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate
CID 4045918
1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3367185
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 2164868
1-cyclohexyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4034770
2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 3371028
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3928670
2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126228277
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide (CID 3957591) is 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide?
The InChIKey is RGCRMJPGMICZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-2-29-17-11-13(8-9-16(17)30-12-18(22)25)10-15-19(26)23-21(28)24(20(15)27)14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,22,25)(H,23,26,28).
What are the key properties of 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide?
2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 415.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 3957591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).