(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H27NO6 — CID 2331658

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H27NO6/c1-25-17-8-6-15(12-18(17)26-2)10-11-23-21(24)9-7-16-13-19(27-3)22(29-5)20(14-16)28-4/h6-9,12-14H,10-11H2,1-5H3,(H,23,24)/b9-7+
InChIKeyYJVKOFLUBFQEDK-VQHVLOKHSA-N
MW401.46 g/mol
LogP3.10
Rot. Bonds10

About (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 2331658) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID2331658
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H27NO6/c1-25-17-8-6-15(12-18(17)26-2)10-11-23-21(24)9-7-16-13-19(27-3)22(29-5)20(14-16)28-4/h6-9,12-14H,10-11H2,1-5H3,(H,23,24)/b9-7+
InChIKeyYJVKOFLUBFQEDK-VQHVLOKHSA-N
XLogP3.10
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 2331658) is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YJVKOFLUBFQEDK-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H27NO6/c1-25-17-8-6-15(12-18(17)26-2)10-11-23-21(24)9-7-16-13-19(27-3)22(29-5)20(14-16)28-4/h6-9,12-14H,10-11H2,1-5H3,(H,23,24)/b9-7+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2331658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).