(E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide

C24H24F3N3O4 — CID 144874249

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide
SMILES[H]/N=C(\Cc1ccc(OC)c(OC)c1)NC(=O)/C=C/C(=O)NC1(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H24F3N3O4/c1-33-18-8-3-15(13-19(18)34-2)14-20(28)29-21(31)9-10-22(32)30-23(11-12-23)16-4-6-17(7-5-16)24(25,26)27/h3-10,13H,11-12,14H2,1-2H3,(H,30,32)(H2,28,29,31)/b10-9+
InChIKeyVNZVYEQEASRMTC-MDZDMXLPSA-N
MW475.47 g/mol
LogP3.72
Rot. Bonds8

About (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide

(E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide (PubChem CID 144874249) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide
PubChem CID144874249
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide
SMILES[H]/N=C(\Cc1ccc(OC)c(OC)c1)NC(=O)/C=C/C(=O)NC1(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H24F3N3O4/c1-33-18-8-3-15(13-19(18)34-2)14-20(28)29-21(31)9-10-22(32)30-23(11-12-23)16-4-6-17(7-5-16)24(25,26)27/h3-10,13H,11-12,14H2,1-2H3,(H,30,32)(H2,28,29,31)/b10-9+
InChIKeyVNZVYEQEASRMTC-MDZDMXLPSA-N
XLogP3.72
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide (CID 144874249) is (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide is [H]/N=C(\Cc1ccc(OC)c(OC)c1)NC(=O)/C=C/C(=O)NC1(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide?
The InChIKey is VNZVYEQEASRMTC-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-33-18-8-3-15(13-19(18)34-2)14-20(28)29-21(31)9-10-22(32)30-23(11-12-23)16-4-6-17(7-5-16)24(25,26)27/h3-10,13H,11-12,14H2,1-2H3,(H,30,32)(H2,28,29,31)/b10-9+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide has a molecular weight of 475.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethanimidoyl]-N'-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]but-2-enediamide is sourced from PubChem (CID 144874249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).