4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid

C28H38N2O5 — CID 70038527

IUPAC4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid
SMILESCOc1cc(NCc2ccc(C(=O)O)cc2)c(C)cc1NC(=O)COC1CCCC(C)C1C(C)C
InChIInChI=1S/C28H38N2O5/c1-17(2)27-18(3)7-6-8-24(27)35-16-26(31)30-23-13-19(4)22(14-25(23)34-5)29-15-20-9-11-21(12-10-20)28(32)33/h9-14,17-18,24,27,29H,6-8,15-16H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyXJMUFRNMYWVXJB-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.73
Rot. Bonds10

About 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid

4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid (PubChem CID 70038527) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid
PubChem CID70038527
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid
SMILESCOc1cc(NCc2ccc(C(=O)O)cc2)c(C)cc1NC(=O)COC1CCCC(C)C1C(C)C
InChIInChI=1S/C28H38N2O5/c1-17(2)27-18(3)7-6-8-24(27)35-16-26(31)30-23-13-19(4)22(14-25(23)34-5)29-15-20-9-11-21(12-10-20)28(32)33/h9-14,17-18,24,27,29H,6-8,15-16H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyXJMUFRNMYWVXJB-UHFFFAOYSA-N
XLogP5.73
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid (CID 70038527) is 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid is COc1cc(NCc2ccc(C(=O)O)cc2)c(C)cc1NC(=O)COC1CCCC(C)C1C(C)C.
What is the InChIKey of 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid?
The InChIKey is XJMUFRNMYWVXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-17(2)27-18(3)7-6-8-24(27)35-16-26(31)30-23-13-19(4)22(14-25(23)34-5)29-15-20-9-11-21(12-10-20)28(32)33/h9-14,17-18,24,27,29H,6-8,15-16H2,1-5H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid?
4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid has a molecular weight of 482.62 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid is sourced from PubChem (CID 70038527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).