(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide

C29H41F3N6O3 — CID 89098408

IUPAC(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=C(c1cc(C(C)C)c(OC)cc1O)N(/C(=N\N)C(=O)NCC(F)(F)F)c1ccc(CN(C)CCN(C)CC)cc1
InChIInChI=1S/C29H41F3N6O3/c1-8-36(5)13-14-37(6)17-21-9-11-22(12-10-21)38(27(35-33)28(40)34-18-29(30,31)32)20(4)24-15-23(19(2)3)26(41-7)16-25(24)39/h9-12,15-16,19,39H,4,8,13-14,17-18,33H2,1-3,5-7H3,(H,34,40)/b35-27-
InChIKeyVMYIRIDVEQTAMR-LSWMGQQCSA-N
MW578.68 g/mol
LogP4.34
Rot. Bonds12

About (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89098408) has the molecular formula C29H41F3N6O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID89098408
Molecular FormulaC29H41F3N6O3
Molecular Weight578.68 g/mol
Exact Mass578.32
IUPAC Name(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=C(c1cc(C(C)C)c(OC)cc1O)N(/C(=N\N)C(=O)NCC(F)(F)F)c1ccc(CN(C)CCN(C)CC)cc1
InChIInChI=1S/C29H41F3N6O3/c1-8-36(5)13-14-37(6)17-21-9-11-22(12-10-21)38(27(35-33)28(40)34-18-29(30,31)32)20(4)24-15-23(19(2)3)26(41-7)16-25(24)39/h9-12,15-16,19,39H,4,8,13-14,17-18,33H2,1-3,5-7H3,(H,34,40)/b35-27-
InChIKeyVMYIRIDVEQTAMR-LSWMGQQCSA-N
XLogP4.34
TPSA106.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide (CID 89098408) is (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide is C=C(c1cc(C(C)C)c(OC)cc1O)N(/C(=N\N)C(=O)NCC(F)(F)F)c1ccc(CN(C)CCN(C)CC)cc1.
What is the InChIKey of (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VMYIRIDVEQTAMR-LSWMGQQCSA-N. The full InChI is InChI=1S/C29H41F3N6O3/c1-8-36(5)13-14-37(6)17-21-9-11-22(12-10-21)38(27(35-33)28(40)34-18-29(30,31)32)20(4)24-15-23(19(2)3)26(41-7)16-25(24)39/h9-12,15-16,19,39H,4,8,13-14,17-18,33H2,1-3,5-7H3,(H,34,40)/b35-27-.
What are the key properties of (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 578.68 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89098408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).