N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

C23H27N3O6 — CID 651716

About N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 651716) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 651716
• Molecular Formula: C23H27N3O6
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccco1)NC1CCCCC1
• InChI: InChI=1S/C23H27N3O6/c27-21(25-17-5-2-1-3-6-17)14-26(13-16-8-9-18-20(11-16)32-15-31-18)22(28)12-24-23(29)19-7-4-10-30-19/h4,7-11,17H,1-3,5-6,12-15H2,(H,24,29)(H,25,27)
• InChIKey: RVRNCDPUVWGURL-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 651716) is N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccco1)NC1CCCCC1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is RVRNCDPUVWGURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c27-21(25-17-5-2-1-3-6-17)14-26(13-16-8-9-18-20(11-16)32-15-31-18)22(28)12-24-23(29)19-7-4-10-30-19/h4,7-11,17H,1-3,5-6,12-15H2,(H,24,29)(H,25,27).

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 651716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).