2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile

C32H33ClFN3O3 — CID 145320970

About 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile

2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile (PubChem CID 145320970) has the molecular formula C32H33ClFN3O3 and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile
• PubChem CID: 145320970
• Molecular Formula: C32H33ClFN3O3
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile
• SMILES: Cc1cc(F)c(C#N)cc1C.Cc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NCCO)c3)o2)cc1
• InChI: InChI=1S/C23H25ClN2O3.C9H8FN/c1-15-3-5-17(6-4-15)16(2)26-14-19-8-10-22(29-19)18-7-9-21(24)20(13-18)23(28)25-11-12-27;1-6-3-8(5-11)9(10)4-7(6)2/h3-10,13,16,26-27H,11-12,14H2,1-2H3,(H,25,28);3-4H,1-2H3
• InChIKey: YHKZOKDBOXTDCB-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 98.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile?

The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile (CID 145320970) is 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile.

What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile?

The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile is Cc1cc(F)c(C#N)cc1C.Cc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NCCO)c3)o2)cc1.

What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile?

The InChIKey is YHKZOKDBOXTDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3.C9H8FN/c1-15-3-5-17(6-4-15)16(2)26-14-19-8-10-22(29-19)18-7-9-21(24)20(13-18)23(28)25-11-12-27;1-6-3-8(5-11)9(10)4-7(6)2/h3-10,13,16,26-27H,11-12,14H2,1-2H3,(H,25,28);3-4H,1-2H3.

What are the key properties of 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile?

2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile has a molecular weight of 562.09 g/mol, XLogP of 6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile is sourced from PubChem (CID 145320970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).