(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C26H26N2O5 — CID 134197471

IUPAC(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccccc3N)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O5/c1-31-23-15-18(16-24(32-2)26(23)33-3)9-8-17-10-12-21(22(29)14-17)28-25(30)13-11-19-6-4-5-7-20(19)27/h4-16,29H,27H2,1-3H3,(H,28,30)/b9-8+,13-11+
InChIKeyCEWZCPIBTRNMLX-VKTMSVCMSA-N
MW446.50 g/mol
LogP4.82
Rot. Bonds8

About (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 134197471) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
PubChem CID134197471
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccccc3N)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O5/c1-31-23-15-18(16-24(32-2)26(23)33-3)9-8-17-10-12-21(22(29)14-17)28-25(30)13-11-19-6-4-5-7-20(19)27/h4-16,29H,27H2,1-3H3,(H,28,30)/b9-8+,13-11+
InChIKeyCEWZCPIBTRNMLX-VKTMSVCMSA-N
XLogP4.82
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-aminophenyl)-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359897
(E)-3-(2-aminophenyl)-N-[2-hydroxy-3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360111
(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359428
(E)-3-(2-aminophenyl)-N-[4-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197451
(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
(E)-3-(3-amino-4,5-dimethoxyphenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359847
(E)-3-(4-aminophenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360146
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
(E)-3-(4-aminophenyl)-N-[2-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359857
(E)-3-(4-amino-3-methoxyphenyl)-N-[5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359431
(E)-3-(4-amino-3-methoxyphenyl)-N-[4-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360001
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 134197471) is (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccccc3N)c(O)c2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The InChIKey is CEWZCPIBTRNMLX-VKTMSVCMSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-23-15-18(16-24(32-2)26(23)33-3)9-8-17-10-12-21(22(29)14-17)28-25(30)13-11-19-6-4-5-7-20(19)27/h4-16,29H,27H2,1-3H3,(H,28,30)/b9-8+,13-11+.
What are the key properties of (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 446.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 134197471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).