N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide

C30H37FN2O5 — CID 5104676

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 5104676) has the molecular formula C30H37FN2O5 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide
• PubChem CID: 5104676
• Molecular Formula: C30H37FN2O5
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.27
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCC(C)C)C(=O)c2ccccc2F)cc1OC
• InChI: InChI=1S/C30H37FN2O5/c1-21(2)14-16-33(30(35)25-8-6-7-9-26(25)31)20-29(34)32(19-24-12-10-22(3)38-24)17-15-23-11-13-27(36-4)28(18-23)37-5/h6-13,18,21H,14-17,19-20H2,1-5H3
• InChIKey: UXJBUBQSNTWBLL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide (CID 5104676) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCC(C)C)C(=O)c2ccccc2F)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

The InChIKey is UXJBUBQSNTWBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O5/c1-21(2)14-16-33(30(35)25-8-6-7-9-26(25)31)20-29(34)32(19-24-12-10-22(3)38-24)17-15-23-11-13-27(36-4)28(18-23)37-5/h6-13,18,21H,14-17,19-20H2,1-5H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 524.63 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 5104676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).