N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C31H34N2O6 — CID 25409370

About N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 25409370) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 25409370
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CCOc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1
• InChI: InChI=1S/C31H34N2O6/c1-2-37-26-11-7-6-10-25(26)33(31(36)22-14-17-27-28(20-22)39-19-18-38-27)29(21-12-15-24(34)16-13-21)30(35)32-23-8-4-3-5-9-23/h6-7,10-17,20,23,29,34H,2-5,8-9,18-19H2,1H3,(H,32,35)/t29-/m0/s1
• InChIKey: APHZLEGMTLLMGZ-LJAQVGFWSA-N
• XLogP: 5.40
• 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	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 25409370) is N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is APHZLEGMTLLMGZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-2-37-26-11-7-6-10-25(26)33(31(36)22-14-17-27-28(20-22)39-19-18-38-27)29(21-12-15-24(34)16-13-21)30(35)32-23-8-4-3-5-9-23/h6-7,10-17,20,23,29,34H,2-5,8-9,18-19H2,1H3,(H,32,35)/t29-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 25409370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).