(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C31H34N2O6 — CID 1174260

About (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174260) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174260
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCOc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
• InChI: InChI=1S/C31H34N2O6/c1-2-37-25-12-8-11-23(19-25)33(31(36)28-20-38-26-13-6-7-14-27(26)39-28)29(21-15-17-24(34)18-16-21)30(35)32-22-9-4-3-5-10-22/h6-8,11-19,22,28-29,34H,2-5,9-10,20H2,1H3,(H,32,35)/t28-,29-/m1/s1
• InChIKey: UDAUGBZKOMGTEF-FQLXRVMXSA-N
• XLogP: 5.15
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174260) is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1.

What is the InChIKey of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is UDAUGBZKOMGTEF-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-2-37-25-12-8-11-23(19-25)33(31(36)28-20-38-26-13-6-7-14-27(26)39-28)29(21-15-17-24(34)18-16-21)30(35)32-22-9-4-3-5-10-22/h6-8,11-19,22,28-29,34H,2-5,9-10,20H2,1H3,(H,32,35)/t28-,29-/m1/s1.

What are the key properties of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).