N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide

C29H29FN2O2 — CID 143784090

IUPACN-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide
SMILESC=C(C)CCC(=O)c1ccc(/C(N)=N/C(=O)c2ccc(-c3ccccc3C)c(CC)c2)cc1F
InChIInChI=1S/C29H29FN2O2/c1-5-20-16-22(12-13-24(20)23-9-7-6-8-19(23)4)29(34)32-28(31)21-11-14-25(26(30)17-21)27(33)15-10-18(2)3/h6-9,11-14,16-17H,2,5,10,15H2,1,3-4H3,(H2,31,32,34)
InChIKeyVFLILBMZNDTZKN-UHFFFAOYSA-N
MW456.56 g/mol
LogP6.45
Rot. Bonds8

About N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide

N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide (PubChem CID 143784090) has the molecular formula C29H29FN2O2 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide
PubChem CID143784090
Molecular FormulaC29H29FN2O2
Molecular Weight456.56 g/mol
Exact Mass456.22
IUPAC NameN-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide
SMILESC=C(C)CCC(=O)c1ccc(/C(N)=N/C(=O)c2ccc(-c3ccccc3C)c(CC)c2)cc1F
InChIInChI=1S/C29H29FN2O2/c1-5-20-16-22(12-13-24(20)23-9-7-6-8-19(23)4)29(34)32-28(31)21-11-14-25(26(30)17-21)27(33)15-10-18(2)3/h6-9,11-14,16-17H,2,5,10,15H2,1,3-4H3,(H2,31,32,34)
InChIKeyVFLILBMZNDTZKN-UHFFFAOYSA-N
XLogP6.45
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
The IUPAC name of N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide (CID 143784090) is N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide.
What is the SMILES notation for N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
The canonical SMILES for N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide is C=C(C)CCC(=O)c1ccc(/C(N)=N/C(=O)c2ccc(-c3ccccc3C)c(CC)c2)cc1F.
What is the InChIKey of N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
The InChIKey is VFLILBMZNDTZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O2/c1-5-20-16-22(12-13-24(20)23-9-7-6-8-19(23)4)29(34)32-28(31)21-11-14-25(26(30)17-21)27(33)15-10-18(2)3/h6-9,11-14,16-17H,2,5,10,15H2,1,3-4H3,(H2,31,32,34).
What are the key properties of N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide has a molecular weight of 456.56 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-fluoro-4-(4-methylpent-4-enoyl)phenyl]methylidene]-3-ethyl-4-(2-methylphenyl)benzamide is sourced from PubChem (CID 143784090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).