methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

C25H39NO4 — CID 89033866

IUPACmethyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCCCCCOC1CCC(NC(=O)Cc2c(C)cc(C)c(C)c2C)(C(=O)OC)CC1
InChIInChI=1S/C25H39NO4/c1-7-8-9-14-30-21-10-12-25(13-11-21,24(28)29-6)26-23(27)16-22-18(3)15-17(2)19(4)20(22)5/h15,21H,7-14,16H2,1-6H3,(H,26,27)
InChIKeyABSQUVZLVNKWNJ-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.64
Rot. Bonds9

About methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 89033866) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID89033866
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namemethyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCCCCCOC1CCC(NC(=O)Cc2c(C)cc(C)c(C)c2C)(C(=O)OC)CC1
InChIInChI=1S/C25H39NO4/c1-7-8-9-14-30-21-10-12-25(13-11-21,24(28)29-6)26-23(27)16-22-18(3)15-17(2)19(4)20(22)5/h15,21H,7-14,16H2,1-6H3,(H,26,27)
InChIKeyABSQUVZLVNKWNJ-UHFFFAOYSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl ethyl carbonate
CID 9969573
Spirotetramat-MA-amide
CID 139594401
Spirotetramat-glyoxylic amide
CID 139596673
8-Ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-4-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 129027334
Methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
CID 129027335
Methyl cis-1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexanecarboxylate
CID 12115358
[3-[5-(4-Fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
CID 58283724
Methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 59562776
Methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate
CID 67375742
Ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate
CID 67385120
Ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate
CID 67385121
Ethyl 1-[[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate
CID 67993199

Frequently Asked Questions

What is the IUPAC name of methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (CID 89033866) is methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is CCCCCOC1CCC(NC(=O)Cc2c(C)cc(C)c(C)c2C)(C(=O)OC)CC1.
What is the InChIKey of methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is ABSQUVZLVNKWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-7-8-9-14-30-21-10-12-25(13-11-21,24(28)29-6)26-23(27)16-22-18(3)15-17(2)19(4)20(22)5/h15,21H,7-14,16H2,1-6H3,(H,26,27).
What are the key properties of methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pentoxy-1-[[2-(2,3,4,6-tetramethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 89033866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).