2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide

C26H34ClN5O4 — CID 123703361

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide (PubChem CID 123703361) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide
• PubChem CID: 123703361
• Molecular Formula: C26H34ClN5O4
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2ccc(Cl)nc2)cc1OC
• InChI: InChI=1S/C26H34ClN5O4/c1-35-21-10-8-18(13-22(21)36-2)14-24(33)32-26(28)31-20(12-17-6-4-3-5-7-17)25(34)30-16-19-9-11-23(27)29-15-19/h8-11,13,15,17,20H,3-7,12,14,16H2,1-2H3,(H,30,34)(H3,28,31,32,33)
• InChIKey: XDGPRNHLEPOWBN-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 127.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide (CID 123703361) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide is COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2ccc(Cl)nc2)cc1OC.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide?

The InChIKey is XDGPRNHLEPOWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-35-21-10-8-18(13-22(21)36-2)14-24(33)32-26(28)31-20(12-17-6-4-3-5-7-17)25(34)30-16-19-9-11-23(27)29-15-19/h8-11,13,15,17,20H,3-7,12,14,16H2,1-2H3,(H,30,34)(H3,28,31,32,33).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide has a molecular weight of 516.04 g/mol, XLogP of 3.38, 10 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]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 123703361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).