ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate

C40H58N2O5 — CID 176886394

About ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate

ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 176886394) has the molecular formula C40H58N2O5 and a molecular weight of 646.91 g/mol. Its IUPAC name is ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate
• PubChem CID: 176886394
• Molecular Formula: C40H58N2O5
• Molecular Weight: 646.91 g/mol
• Exact Mass: 646.43
• IUPAC Name: ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(Oc2ccc(CN(CCC3(c4ccc(N5CCCC5)cc4)CCOC(C)(C)C3)C(=O)C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C40H58N2O5/c1-7-45-36(43)31-12-20-35(21-13-31)47-34-18-10-30(11-19-34)28-42(37(44)38(2,3)4)26-22-40(23-27-46-39(5,6)29-40)32-14-16-33(17-15-32)41-24-8-9-25-41/h10-11,14-19,31,35H,7-9,12-13,20-29H2,1-6H3
• InChIKey: GCYNONYHLDVGED-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.91
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate (CID 176886394) is ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(CN(CCC3(c4ccc(N5CCCC5)cc4)CCOC(C)(C)C3)C(=O)C(C)(C)C)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate?

The InChIKey is GCYNONYHLDVGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O5/c1-7-45-36(43)31-12-20-35(21-13-31)47-34-18-10-30(11-19-34)28-42(37(44)38(2,3)4)26-22-40(23-27-46-39(5,6)29-40)32-14-16-33(17-15-32)41-24-8-9-25-41/h10-11,14-19,31,35H,7-9,12-13,20-29H2,1-6H3.

What are the key properties of ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate?

ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 646.91 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 176886394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).