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

C30H32N2O5 — CID 1174287

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

(3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174287) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174287
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C30H32N2O5/c33-24-17-15-22(16-18-24)28(29(34)31-23-11-5-2-6-12-23)32(19-21-9-3-1-4-10-21)30(35)27-20-36-25-13-7-8-14-26(25)37-27/h1,3-4,7-10,13-18,23,27-28,33H,2,5-6,11-12,19-20H2,(H,31,34)/t27-,28+/m1/s1
• InChIKey: BUAYIUAALMOGSI-IZLXSDGUSA-N
• XLogP: 4.75
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174287) is (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)[C@H]1COc2ccccc2O1.

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

The InChIKey is BUAYIUAALMOGSI-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H32N2O5/c33-24-17-15-22(16-18-24)28(29(34)31-23-11-5-2-6-12-23)32(19-21-9-3-1-4-10-21)30(35)27-20-36-25-13-7-8-14-26(25)37-27/h1,3-4,7-10,13-18,23,27-28,33H,2,5-6,11-12,19-20H2,(H,31,34)/t27-,28+/m1/s1.

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

(3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).