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

C32H36N2O6 — CID 1174208

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

(3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174208) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174208
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1OC
• InChI: InChI=1S/C32H36N2O6/c1-37-25-18-17-23(19-28(25)38-2)30(31(35)33-24-13-7-4-8-14-24)34(20-22-11-5-3-6-12-22)32(36)29-21-39-26-15-9-10-16-27(26)40-29/h3,5-6,9-12,15-19,24,29-30H,4,7-8,13-14,20-21H2,1-2H3,(H,33,35)/t29-,30-/m0/s1
• InChIKey: BTPRWNJKPVFCLK-KYJUHHDHSA-N
• XLogP: 5.06
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174208) is (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1OC.

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

The InChIKey is BTPRWNJKPVFCLK-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-37-25-18-17-23(19-28(25)38-2)30(31(35)33-24-13-7-4-8-14-24)34(20-22-11-5-3-6-12-22)32(36)29-21-39-26-15-9-10-16-27(26)40-29/h3,5-6,9-12,15-19,24,29-30H,4,7-8,13-14,20-21H2,1-2H3,(H,33,35)/t29-,30-/m0/s1.

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

(3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).