[5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium

C20H25ClN3O2+ — CID 9435452

About [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium

[5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 9435452) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium
• PubChem CID: 9435452
• Molecular Formula: C20H25ClN3O2+
• Molecular Weight: 374.89 g/mol
• Exact Mass: 374.16
• IUPAC Name: [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium
• SMILES: CC(C)[C@@](C)(C#N)NC(=O)C[NH+](C)Cc1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C20H24ClN3O2/c1-14(2)20(3,13-22)23-19(25)12-24(4)11-17-9-10-18(26-17)15-5-7-16(21)8-6-15/h5-10,14H,11-12H2,1-4H3,(H,23,25)/p+1/t20-/m1/s1
• InChIKey: IPCIITJVKZZWAI-HXUWFJFHSA-O
• XLogP: 2.67
• TPSA: 70.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.89
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium?

The IUPAC name of [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium (CID 9435452) is [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium.

What is the SMILES notation for [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium?

The canonical SMILES for [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium is CC(C)[C@@](C)(C#N)NC(=O)C[NH+](C)Cc1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium?

The InChIKey is IPCIITJVKZZWAI-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-14(2)20(3,13-22)23-19(25)12-24(4)11-17-9-10-18(26-17)15-5-7-16(21)8-6-15/h5-10,14H,11-12H2,1-4H3,(H,23,25)/p+1/t20-/m1/s1.

What are the key properties of [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium?

[5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 374.89 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)furan-2-yl]methyl-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9435452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).