2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide

C30H39FN4O5 — CID 123719666

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide (PubChem CID 123719666) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide
• PubChem CID: 123719666
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide
• SMILES: COc1cc(C2(NC(=O)C(CC3CCCCC3)/N=C(\N)NC(=O)Cc3ccc(OC)c(OC)c3)CC2)ccc1F
• InChI: InChI=1S/C30H39FN4O5/c1-38-24-12-9-20(16-26(24)40-3)17-27(36)34-29(32)33-23(15-19-7-5-4-6-8-19)28(37)35-30(13-14-30)21-10-11-22(31)25(18-21)39-2/h9-12,16,18-19,23H,4-8,13-15,17H2,1-3H3,(H,35,37)(H3,32,33,34,36)
• InChIKey: QEGZIOKEMQJBDH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 124.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide (CID 123719666) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide is COc1cc(C2(NC(=O)C(CC3CCCCC3)/N=C(\N)NC(=O)Cc3ccc(OC)c(OC)c3)CC2)ccc1F.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide?

The InChIKey is QEGZIOKEMQJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-38-24-12-9-20(16-26(24)40-3)17-27(36)34-29(32)33-23(15-19-7-5-4-6-8-19)28(37)35-30(13-14-30)21-10-11-22(31)25(18-21)39-2/h9-12,16,18-19,23H,4-8,13-15,17H2,1-3H3,(H,35,37)(H3,32,33,34,36).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide has a molecular weight of 554.66 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide is sourced from PubChem (CID 123719666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).