methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate

C21H21NO2 — CID 46949384

IUPACmethyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C=C(C)CC1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-15-13-18(16-9-5-3-6-10-16)20(21(23)24-2)19(14-15)22-17-11-7-4-8-12-17/h3-12,14,18,22H,13H2,1-2H3
InChIKeyOCIFLBMJXPNORW-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.66
Rot. Bonds4

About methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate

methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 46949384) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID46949384
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C=C(C)CC1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-15-13-18(16-9-5-3-6-10-16)20(21(23)24-2)19(14-15)22-17-11-7-4-8-12-17/h3-12,14,18,22H,13H2,1-2H3
InChIKeyOCIFLBMJXPNORW-UHFFFAOYSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate 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 methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate (CID 46949384) is methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(Nc2ccccc2)C=C(C)CC1c1ccccc1.
What is the InChIKey of methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is OCIFLBMJXPNORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15-13-18(16-9-5-3-6-10-16)20(21(23)24-2)19(14-15)22-17-11-7-4-8-12-17/h3-12,14,18,22H,13H2,1-2H3.
What are the key properties of methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 46949384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).