3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide

C26H28ClN5O4 — CID 146370961

About 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide

3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide (PubChem CID 146370961) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
• PubChem CID: 146370961
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
• SMILES: COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cnc(OC)c(Cl)c3)c2)cc(OC)c1
• InChI: InChI=1S/C26H28ClN5O4/c1-34-21-8-17(9-22(12-21)35-2)13-30-24(33)19-7-16(14-32-26-28-4-5-29-26)6-18(10-19)20-11-23(27)25(36-3)31-15-20/h6-12,15H,4-5,13-14H2,1-3H3,(H,30,33)(H2,28,29,32)
• InChIKey: VQOYFYDFIKNXMY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 106.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?

The IUPAC name of 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide (CID 146370961) is 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide.

What is the SMILES notation for 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?

The canonical SMILES for 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide is COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cnc(OC)c(Cl)c3)c2)cc(OC)c1.

What is the InChIKey of 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?

The InChIKey is VQOYFYDFIKNXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-34-21-8-17(9-22(12-21)35-2)13-30-24(33)19-7-16(14-32-26-28-4-5-29-26)6-18(10-19)20-11-23(27)25(36-3)31-15-20/h6-12,15H,4-5,13-14H2,1-3H3,(H,30,33)(H2,28,29,32).

What are the key properties of 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?

3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide has a molecular weight of 509.99 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 146370961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).