5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

C27H33BrN2O4 — CID 5014608

About 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide (PubChem CID 5014608) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
• PubChem CID: 5014608
• Molecular Formula: C27H33BrN2O4
• Molecular Weight: 529.48 g/mol
• Exact Mass: 528.16
• IUPAC Name: 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
• SMILES: COc1ccc(CCN(C)C(=O)c2ccc(CN(Cc3ccc(Br)cc3)C(C)C)o2)cc1OC
• InChI: InChI=1S/C27H33BrN2O4/c1-19(2)30(17-21-6-9-22(28)10-7-21)18-23-11-13-25(34-23)27(31)29(3)15-14-20-8-12-24(32-4)26(16-20)33-5/h6-13,16,19H,14-15,17-18H2,1-5H3
• InChIKey: OBSVCYXRWGWKJN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 55.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

The IUPAC name of 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide (CID 5014608) is 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide.

What is the SMILES notation for 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

The canonical SMILES for 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide is COc1ccc(CCN(C)C(=O)c2ccc(CN(Cc3ccc(Br)cc3)C(C)C)o2)cc1OC.

What is the InChIKey of 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

The InChIKey is OBSVCYXRWGWKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-19(2)30(17-21-6-9-22(28)10-7-21)18-23-11-13-25(34-23)27(31)29(3)15-14-20-8-12-24(32-4)26(16-20)33-5/h6-13,16,19H,14-15,17-18H2,1-5H3.

What are the key properties of 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 5014608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).