2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide

C26H39FN4O4 — CID 136631834

IUPAC2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILES[H]/N=C(/c1cc(C)c(F)cc1O)N1CCN(CCC2CCC(NC(=O)CC3OCCCO3)CC2)CC1
InChIInChI=1S/C26H39FN4O4/c1-18-15-21(23(32)16-22(18)27)26(28)31-11-9-30(10-12-31)8-7-19-3-5-20(6-4-19)29-24(33)17-25-34-13-2-14-35-25/h15-16,19-20,25,28,32H,2-14,17H2,1H3,(H,29,33)/b28-26-
InChIKeyLMWYRUZCBOYPGK-SGEDCAFJSA-N
MW490.62 g/mol
LogP3.00
Rot. Bonds7

About 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide

2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 136631834) has the molecular formula C26H39FN4O4 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID136631834
Molecular FormulaC26H39FN4O4
Molecular Weight490.62 g/mol
Exact Mass490.30
IUPAC Name2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILES[H]/N=C(/c1cc(C)c(F)cc1O)N1CCN(CCC2CCC(NC(=O)CC3OCCCO3)CC2)CC1
InChIInChI=1S/C26H39FN4O4/c1-18-15-21(23(32)16-22(18)27)26(28)31-11-9-30(10-12-31)8-7-19-3-5-20(6-4-19)29-24(33)17-25-34-13-2-14-35-25/h15-16,19-20,25,28,32H,2-14,17H2,1H3,(H,29,33)/b28-26-
InChIKeyLMWYRUZCBOYPGK-SGEDCAFJSA-N
XLogP3.00
TPSA98.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide
CID 136627923
N-[4-[2-[4-(2-hydroxy-4-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide
CID 136494083
N-cyclohexyl-2-(4-methoxypiperidin-1-yl)acetamide;2-(4-ethylpiperazine-1-carboximidoyl)-4-fluorophenol
CID 143958935

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 136631834) is 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is [H]/N=C(/c1cc(C)c(F)cc1O)N1CCN(CCC2CCC(NC(=O)CC3OCCCO3)CC2)CC1.
What is the InChIKey of 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is LMWYRUZCBOYPGK-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H39FN4O4/c1-18-15-21(23(32)16-22(18)27)26(28)31-11-9-30(10-12-31)8-7-19-3-5-20(6-4-19)29-24(33)17-25-34-13-2-14-35-25/h15-16,19-20,25,28,32H,2-14,17H2,1H3,(H,29,33)/b28-26-.
What are the key properties of 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 490.62 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)-N-[4-[2-[4-(4-fluoro-2-hydroxy-5-methylbenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 136631834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).