(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide

C32H46N4O6 — CID 46190730

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H46N4O6/c1-39-27-13-9-25(23-29(27)41-3)11-15-31(37)35-21-7-19-33-17-5-6-18-34-20-8-22-36-32(38)16-12-26-10-14-28(40-2)30(24-26)42-4/h9-16,23-24,33-34H,5-8,17-22H2,1-4H3,(H,35,37)(H,36,38)/b15-11+,16-12+
InChIKeyCXEGBCYBSKQWAA-JOBJLJCHSA-N
MW582.74 g/mol
LogP3.42
Rot. Bonds21

About (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide (PubChem CID 46190730) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
PubChem CID46190730
Molecular FormulaC32H46N4O6
Molecular Weight582.74 g/mol
Exact Mass582.34
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H46N4O6/c1-39-27-13-9-25(23-29(27)41-3)11-15-31(37)35-21-7-19-33-17-5-6-18-34-20-8-22-36-32(38)16-12-26-10-14-28(40-2)30(24-26)42-4/h9-16,23-24,33-34H,5-8,17-22H2,1-4H3,(H,35,37)(H,36,38)/b15-11+,16-12+
InChIKeyCXEGBCYBSKQWAA-JOBJLJCHSA-N
XLogP3.42
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide (CID 46190730) is (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
The InChIKey is CXEGBCYBSKQWAA-JOBJLJCHSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-39-27-13-9-25(23-29(27)41-3)11-15-31(37)35-21-7-19-33-17-5-6-18-34-20-8-22-36-32(38)16-12-26-10-14-28(40-2)30(24-26)42-4/h9-16,23-24,33-34H,5-8,17-22H2,1-4H3,(H,35,37)(H,36,38)/b15-11+,16-12+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide has a molecular weight of 582.74 g/mol, XLogP of 3.42, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide is sourced from PubChem (CID 46190730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).