N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide

C30H35NO6 — CID 25426945

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide (PubChem CID 25426945) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide
• PubChem CID: 25426945
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide
• SMILES: COc1ccccc1[C@]1(CCN(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)CCO[C@@H](C(C)C)C1
• InChI: InChI=1S/C30H35NO6/c1-21(2)28-18-30(13-16-35-28,23-7-4-5-8-24(23)33-3)12-14-31(29(32)26-9-6-15-34-26)19-22-10-11-25-27(17-22)37-20-36-25/h4-11,15,17,21,28H,12-14,16,18-20H2,1-3H3/t28-,30-/m1/s1
• InChIKey: ZWCYELDVYCGUMO-PQHLKRTFSA-N
• XLogP: 5.82
• TPSA: 70.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide (CID 25426945) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide is COc1ccccc1[C@]1(CCN(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)CCO[C@@H](C(C)C)C1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide?

The InChIKey is ZWCYELDVYCGUMO-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H35NO6/c1-21(2)28-18-30(13-16-35-28,23-7-4-5-8-24(23)33-3)12-14-31(29(32)26-9-6-15-34-26)19-22-10-11-25-27(17-22)37-20-36-25/h4-11,15,17,21,28H,12-14,16,18-20H2,1-3H3/t28-,30-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 25426945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).