N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide

C25H33N3O3 — CID 174283885

About N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide (PubChem CID 174283885) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide
• PubChem CID: 174283885
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide
• SMILES: C/N=C/C(=CN)c1cc([C@@H](C)NC(=O)c2cc(C)ccc2C)cc(OC)c1OC(C)C
• InChI: InChI=1S/C25H33N3O3/c1-15(2)31-24-22(20(13-26)14-27-6)11-19(12-23(24)30-7)18(5)28-25(29)21-10-16(3)8-9-17(21)4/h8-15,18H,26H2,1-7H3,(H,28,29)/b20-13?,27-14+/t18-/m1/s1
• InChIKey: FWKHOWSMDHDLJS-SBDYXXHYSA-N
• XLogP: 4.59
• TPSA: 85.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide?

The IUPAC name of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide (CID 174283885) is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide.

What is the SMILES notation for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide?

The canonical SMILES for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide is C/N=C/C(=CN)c1cc([C@@H](C)NC(=O)c2cc(C)ccc2C)cc(OC)c1OC(C)C.

What is the InChIKey of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide?

The InChIKey is FWKHOWSMDHDLJS-SBDYXXHYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-15(2)31-24-22(20(13-26)14-27-6)11-19(12-23(24)30-7)18(5)28-25(29)21-10-16(3)8-9-17(21)4/h8-15,18H,26H2,1-7H3,(H,28,29)/b20-13?,27-14+/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide?

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 174283885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).