N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide

C25H26N2O5 — CID 66893923

IUPACN-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(OCc2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O5/c1-29-22-14-19(15-23(30-2)25(22)31-3)32-16-18-10-8-17(9-11-18)12-13-24(28)27-21-7-5-4-6-20(21)26/h4-15H,16,26H2,1-3H3,(H,27,28)
InChIKeyUSDULYWFECNLKK-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.53
Rot. Bonds9

About N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 66893923) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
PubChem CID66893923
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC NameN-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(OCc2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O5/c1-29-22-14-19(15-23(30-2)25(22)31-3)32-16-18-10-8-17(9-11-18)12-13-24(28)27-21-7-5-4-6-20(21)26/h4-15H,16,26H2,1-3H3,(H,27,28)
InChIKeyUSDULYWFECNLKK-UHFFFAOYSA-N
XLogP4.53
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
N-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989
(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 22478632
(Z)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893238
(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
CID 155551155
(E)-N-(2-amino-4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867674
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 29194971
(E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide
CID 20785978
(E)-3-(4-aminophenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360146
N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893475
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
CID 46932634

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide (CID 66893923) is N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide is COc1cc(OCc2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc(OC)c1OC.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is USDULYWFECNLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-29-22-14-19(15-23(30-2)25(22)31-3)32-16-18-10-8-17(9-11-18)12-13-24(28)27-21-7-5-4-6-20(21)26/h4-15H,16,26H2,1-3H3,(H,27,28).
What are the key properties of N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 434.49 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 66893923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).