N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide

C25H27N3O5 — CID 66893475

IUPACN-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(NCc2ccc(C=CC(=O)Nc3cccc(O)c3N)cc2)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5/c1-31-21-13-18(14-22(32-2)25(21)33-3)27-15-17-9-7-16(8-10-17)11-12-23(30)28-19-5-4-6-20(29)24(19)26/h4-14,27,29H,15,26H2,1-3H3,(H,28,30)
InChIKeyREWUWWQPDSVFEO-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.26
Rot. Bonds9

About N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide

N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide (PubChem CID 66893475) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
PubChem CID66893475
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(NCc2ccc(C=CC(=O)Nc3cccc(O)c3N)cc2)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5/c1-31-21-13-18(14-22(32-2)25(21)33-3)27-15-17-9-7-16(8-10-17)11-12-23(30)28-19-5-4-6-20(29)24(19)26/h4-14,27,29H,15,26H2,1-3H3,(H,28,30)
InChIKeyREWUWWQPDSVFEO-UHFFFAOYSA-N
XLogP4.26
TPSA115.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
(Z)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893238
(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 22478632
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
CID 66893923
N-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989
3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline
CID 59736864
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001
(Z)-N-(2-nitrophenyl)-3-[4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenyl]prop-2-enamide
CID 66893186
(E)-3-(4-aminophenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360146
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(E)-3-(4-aminophenyl)-N-[2-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359857

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide (CID 66893475) is N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide is COc1cc(NCc2ccc(C=CC(=O)Nc3cccc(O)c3N)cc2)cc(OC)c1OC.
What is the InChIKey of N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is REWUWWQPDSVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-31-21-13-18(14-22(32-2)25(21)33-3)27-15-17-9-7-16(8-10-17)11-12-23(30)28-19-5-4-6-20(29)24(19)26/h4-14,27,29H,15,26H2,1-3H3,(H,28,30).
What are the key properties of N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 449.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 66893475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).