N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide

C23H33N3O6 — CID 54644991

About N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 54644991) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 54644991
• Molecular Formula: C23H33N3O6
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.24
• IUPAC Name: N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO
• InChI: InChI=1S/C23H33N3O6/c27-13-21-18(26-23(29)25-16-6-9-19-20(12-16)31-14-30-19)8-7-17(32-21)10-11-24-22(28)15-4-2-1-3-5-15/h6,9,12,15,17-18,21,27H,1-5,7-8,10-11,13-14H2,(H,24,28)(H2,25,26,29)/t17-,18-,21-/m1/s1
• InChIKey: XNKHEMRHYIMIKZ-DBXWQHBBSA-N
• XLogP: 2.53
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide (CID 54644991) is N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide is O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO.

What is the InChIKey of N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is XNKHEMRHYIMIKZ-DBXWQHBBSA-N. The full InChI is InChI=1S/C23H33N3O6/c27-13-21-18(26-23(29)25-16-6-9-19-20(12-16)31-14-30-19)8-7-17(32-21)10-11-24-22(28)15-4-2-1-3-5-15/h6,9,12,15,17-18,21,27H,1-5,7-8,10-11,13-14H2,(H,24,28)(H2,25,26,29)/t17-,18-,21-/m1/s1.

What are the key properties of N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?

N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 54644991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).