N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide

C30H36FN3O6 — CID 3546877

About N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3546877) has the molecular formula C30H36FN3O6 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 3546877
• Molecular Formula: C30H36FN3O6
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(C(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c(OC)c1
• InChI: InChI=1S/C30H36FN3O6/c1-37-25-10-11-27(28(19-25)38-2)30(36)33(13-4-12-32-14-17-39-18-15-32)22-29(35)34(21-26-5-3-16-40-26)20-23-6-8-24(31)9-7-23/h3,5-11,16,19H,4,12-15,17-18,20-22H2,1-2H3
• InChIKey: ZBKLHLLBIMFKKC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 3546877) is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(C(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c(OC)c1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is ZBKLHLLBIMFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O6/c1-37-25-10-11-27(28(19-25)38-2)30(36)33(13-4-12-32-14-17-39-18-15-32)22-29(35)34(21-26-5-3-16-40-26)20-23-6-8-24(31)9-7-23/h3,5-11,16,19H,4,12-15,17-18,20-22H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 553.63 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3546877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).