N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide

C31H35N3O6 — CID 4122907

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 4122907) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 4122907
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide
• SMILES: O=C(CN(CCN1CCOCC1)C(=O)C1CC1c1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C31H35N3O6/c35-30(34(20-25-7-4-14-38-25)19-23-8-9-28-29(17-23)40-22-39-28)21-33(11-10-32-12-15-37-16-13-32)31(36)27-18-26(27)24-5-2-1-3-6-24/h1-9,14,17,26-27H,10-13,15-16,18-22H2
• InChIKey: QCGIACJBHMEKMH-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide (CID 4122907) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide is O=C(CN(CCN1CCOCC1)C(=O)C1CC1c1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide?

The InChIKey is QCGIACJBHMEKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c35-30(34(20-25-7-4-14-38-25)19-23-8-9-28-29(17-23)40-22-39-28)21-33(11-10-32-12-15-37-16-13-32)31(36)27-18-26(27)24-5-2-1-3-6-24/h1-9,14,17,26-27H,10-13,15-16,18-22H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 4122907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).