2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide

C29H35FN6O6 — CID 123262384

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide (PubChem CID 123262384) has the molecular formula C29H35FN6O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide
• PubChem CID: 123262384
• Molecular Formula: C29H35FN6O6
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2ccc(F)c(-c3n[nH]c(=O)o3)c2)cc1OC
• InChI: InChI=1S/C29H35FN6O6/c1-40-23-11-9-18(14-24(23)41-2)15-25(37)34-28(31)33-22(13-17-6-4-3-5-7-17)26(38)32-16-19-8-10-21(30)20(12-19)27-35-36-29(39)42-27/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,32,38)(H,36,39)(H3,31,33,34,37)
• InChIKey: LMVLYLMTAUPFHB-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 173.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide (CID 123262384) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2ccc(F)c(-c3n[nH]c(=O)o3)c2)cc1OC.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide?

The InChIKey is LMVLYLMTAUPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O6/c1-40-23-11-9-18(14-24(23)41-2)15-25(37)34-28(31)33-22(13-17-6-4-3-5-7-17)26(38)32-16-19-8-10-21(30)20(12-19)27-35-36-29(39)42-27/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,32,38)(H,36,39)(H3,31,33,34,37).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide has a molecular weight of 582.63 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 123262384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).