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

C31H34N2O6 — CID 3188429

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

N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188429) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 3188429
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccccc1CN(C(=O)C1COc2ccccc2O1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
• InChI: InChI=1S/C31H34N2O6/c1-37-25-12-6-5-9-22(25)19-33(31(36)28-20-38-26-13-7-8-14-27(26)39-28)29(21-15-17-24(34)18-16-21)30(35)32-23-10-3-2-4-11-23/h5-9,12-18,23,28-29,34H,2-4,10-11,19-20H2,1H3,(H,32,35)
• InChIKey: VOFAWLHNHIQKBE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188429) is N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccccc1CN(C(=O)C1COc2ccccc2O1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.

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

The InChIKey is VOFAWLHNHIQKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-37-25-12-6-5-9-22(25)19-33(31(36)28-20-38-26-13-7-8-14-27(26)39-28)29(21-15-17-24(34)18-16-21)30(35)32-23-10-3-2-4-11-23/h5-9,12-18,23,28-29,34H,2-4,10-11,19-20H2,1H3,(H,32,35).

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

N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).