N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

C30H42N3O6P — CID 135010561

About N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide (PubChem CID 135010561) has the molecular formula C30H42N3O6P and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
• PubChem CID: 135010561
• Molecular Formula: C30H42N3O6P
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.28
• IUPAC Name: N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
• SMILES: COc1cc(/C=C/c2ccc(C(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H42N3O6P/c1-22(2)33(23(3)4)40(38-18-8-16-31)39-19-9-17-32-30(34)26-14-12-24(13-15-26)10-11-25-20-27(35-5)29(37-7)28(21-25)36-6/h10-15,20-23H,8-9,17-19H2,1-7H3,(H,32,34)/b11-10+
• InChIKey: MHLTTXDABHJESN-ZHACJKMWSA-N
• XLogP: 6.30
• TPSA: 102.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?

The IUPAC name of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide (CID 135010561) is N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide.

What is the SMILES notation for N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?

The canonical SMILES for N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide is COc1cc(/C=C/c2ccc(C(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2)cc(OC)c1OC.

What is the InChIKey of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?

The InChIKey is MHLTTXDABHJESN-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H42N3O6P/c1-22(2)33(23(3)4)40(38-18-8-16-31)39-19-9-17-32-30(34)26-14-12-24(13-15-26)10-11-25-20-27(35-5)29(37-7)28(21-25)36-6/h10-15,20-23H,8-9,17-19H2,1-7H3,(H,32,34)/b11-10+.

What are the key properties of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?

N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide has a molecular weight of 571.66 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide is sourced from PubChem (CID 135010561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).