methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

C17H21NO2 — CID 3034893

IUPACmethyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C1\CCC(C)=CC1C
InChIInChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+
InChIKeyKDSJAOIHFZMUNK-SDNWHVSQSA-N
MW271.36 g/mol
LogP4.15
Rot. Bonds3

About methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate (PubChem CID 3034893) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate
PubChem CID3034893
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C1\CCC(C)=CC1C
InChIInChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+
InChIKeyKDSJAOIHFZMUNK-SDNWHVSQSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate 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-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate (CID 3034893) is methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate is COC(=O)c1ccccc1N/C=C1\CCC(C)=CC1C.
What is the InChIKey of methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate?
The InChIKey is KDSJAOIHFZMUNK-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+.
What are the key properties of methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate?
methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate has a molecular weight of 271.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate is sourced from PubChem (CID 3034893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).