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

C25H28N4O4 — CID 22478632

IUPAC(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2N)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4/c1-31-22-13-18(14-23(32-2)25(22)33-3)28-15-17-10-8-16(12-20(17)27)9-11-24(30)29-21-7-5-4-6-19(21)26/h4-14,28H,15,26-27H2,1-3H3,(H,29,30)/b11-9+
InChIKeyIWQQSDUEGSLMPK-PKNBQFBNSA-N
MW448.52 g/mol
LogP4.14
Rot. Bonds9

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

(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide (PubChem CID 22478632) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
PubChem CID22478632
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2N)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4/c1-31-22-13-18(14-23(32-2)25(22)33-3)28-15-17-10-8-16(12-20(17)27)9-11-24(30)29-21-7-5-4-6-19(21)26/h4-14,28H,15,26-27H2,1-3H3,(H,29,30)/b11-9+
InChIKeyIWQQSDUEGSLMPK-PKNBQFBNSA-N
XLogP4.14
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.14
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893238
N-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989
N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893475
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
CID 66893923
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
(E)-3-(2-aminophenyl)-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359897
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide (CID 22478632) is (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide is COc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2N)cc(OC)c1OC.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is IWQQSDUEGSLMPK-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-31-22-13-18(14-23(32-2)25(22)33-3)28-15-17-10-8-16(12-20(17)27)9-11-24(30)29-21-7-5-4-6-19(21)26/h4-14,28H,15,26-27H2,1-3H3,(H,29,30)/b11-9+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 448.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 22478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).