3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C34H48N2O10 — CID 11714369

About 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 11714369) has the molecular formula C34H48N2O10 and a molecular weight of 644.76 g/mol. Its IUPAC name is 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• PubChem CID: 11714369
• Molecular Formula: C34H48N2O10
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.33
• IUPAC Name: 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCCCN(C)CCN(C)CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C34H48N2O10/c1-35(15-9-19-45-31(37)13-11-25-21-27(39-3)33(43-7)28(22-25)40-4)17-18-36(2)16-10-20-46-32(38)14-12-26-23-29(41-5)34(44-8)30(24-26)42-6/h11-14,21-24H,9-10,15-20H2,1-8H3/b13-11+,14-12+
• InChIKey: IMGNTNRBPDJWPK-PHEQNACWSA-N
• XLogP: 4.20
• TPSA: 114.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The IUPAC name of 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 11714369) is 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The canonical SMILES for 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCCN(C)CCN(C)CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The InChIKey is IMGNTNRBPDJWPK-PHEQNACWSA-N. The full InChI is InChI=1S/C34H48N2O10/c1-35(15-9-19-45-31(37)13-11-25-21-27(39-3)33(43-7)28(22-25)40-4)17-18-36(2)16-10-20-46-32(38)14-12-26-23-29(41-5)34(44-8)30(24-26)42-6/h11-14,21-24H,9-10,15-20H2,1-8H3/b13-11+,14-12+.

What are the key properties of 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 644.76 g/mol, XLogP of 4.20, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11714369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).