methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C25H26N2O2 — CID 145157219

IUPACmethyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCNc1ccc(-c2ccc(CN(C)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-26-23-14-12-22(13-15-23)21-10-7-20(8-11-21)18-27(2)24-6-4-5-19(17-24)9-16-25(28)29-3/h4-17,26H,18H2,1-3H3/b16-9+
InChIKeyVKBJZNORJSYYES-CXUHLZMHSA-N
MW386.50 g/mol
LogP5.22
Rot. Bonds7

About methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 145157219) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID145157219
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namemethyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCNc1ccc(-c2ccc(CN(C)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-26-23-14-12-22(13-15-23)21-10-7-20(8-11-21)18-27(2)24-6-4-5-19(17-24)9-16-25(28)29-3/h4-17,26H,18H2,1-3H3/b16-9+
InChIKeyVKBJZNORJSYYES-CXUHLZMHSA-N
XLogP5.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157215
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11762020
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11733764
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 138657691
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 11113376
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate
CID 140902101
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717146

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 145157219) is methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is CNc1ccc(-c2ccc(CN(C)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1.
What is the InChIKey of methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is VKBJZNORJSYYES-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-26-23-14-12-22(13-15-23)21-10-7-20(8-11-21)18-27(2)24-6-4-5-19(17-24)9-16-25(28)29-3/h4-17,26H,18H2,1-3H3/b16-9+.
What are the key properties of methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 386.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 145157219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).