N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H39N3O6 — CID 3188384

About N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188384) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 3188384
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)C2COc3ccccc3O2)cc1
• InChI: InChI=1S/C30H39N3O6/c1-36-24-13-11-22(12-14-24)28(29(34)31-23-7-3-2-4-8-23)33(16-15-32-17-19-37-20-18-32)30(35)27-21-38-25-9-5-6-10-26(25)39-27/h5-6,9-14,23,27-28H,2-4,7-8,15-21H2,1H3,(H,31,34)
• InChIKey: JGXJTZWUDVYVIO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188384) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)C2COc3ccccc3O2)cc1.

What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is JGXJTZWUDVYVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-36-24-13-11-22(12-14-24)28(29(34)31-23-7-3-2-4-8-23)33(16-15-32-17-19-37-20-18-32)30(35)27-21-38-25-9-5-6-10-26(25)39-27/h5-6,9-14,23,27-28H,2-4,7-8,15-21H2,1H3,(H,31,34).

What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).