(E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide

C27H35Br4N3O3 — CID 11434210

IUPAC(E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide
SMILESCN(C)CCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
InChIInChI=1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+
InChIKeyPKWUEPCKAUUBLY-BQYQJAHWSA-N
MW769.21 g/mol
LogP6.77
Rot. Bonds15

About (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide

(E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide (PubChem CID 11434210) has the molecular formula C27H35Br4N3O3 and a molecular weight of 769.21 g/mol. Its IUPAC name is (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide
PubChem CID11434210
Molecular FormulaC27H35Br4N3O3
Molecular Weight769.21 g/mol
Exact Mass764.94
IUPAC Name(E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide
SMILESCN(C)CCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
InChIInChI=1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+
InChIKeyPKWUEPCKAUUBLY-BQYQJAHWSA-N
XLogP6.77
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.21
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide (CID 11434210) is (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide is CN(C)CCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br.
What is the InChIKey of (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide?
The InChIKey is PKWUEPCKAUUBLY-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+.
What are the key properties of (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide?
(E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide has a molecular weight of 769.21 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 11434210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).