N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide

C21H23ClN4O2 — CID 143001860

About N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide

N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide (PubChem CID 143001860) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide
• PubChem CID: 143001860
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide
• SMILES: C=C/N=C1/CC=C([C@@H](NC(=O)COC)c2cncn2C)c2cc(Cl)ccc2C1
• InChI: InChI=1S/C21H23ClN4O2/c1-4-24-16-7-8-17(18-10-15(22)6-5-14(18)9-16)21(25-20(27)12-28-3)19-11-23-13-26(19)2/h4-6,8,10-11,13,21H,1,7,9,12H2,2-3H3,(H,25,27)/b24-16-/t21-/m1/s1
• InChIKey: UGSRHNJGSGTGDM-SSHUPFPWSA-N
• XLogP: 3.49
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide?

The IUPAC name of N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide (CID 143001860) is N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide.

What is the SMILES notation for N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide?

The canonical SMILES for N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide is C=C/N=C1/CC=C([C@@H](NC(=O)COC)c2cncn2C)c2cc(Cl)ccc2C1.

What is the InChIKey of N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide?

The InChIKey is UGSRHNJGSGTGDM-SSHUPFPWSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-4-24-16-7-8-17(18-10-15(22)6-5-14(18)9-16)21(25-20(27)12-28-3)19-11-23-13-26(19)2/h4-6,8,10-11,13,21H,1,7,9,12H2,2-3H3,(H,25,27)/b24-16-/t21-/m1/s1.

What are the key properties of N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide?

N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide has a molecular weight of 398.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide is sourced from PubChem (CID 143001860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).