ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate

C17H21NO3 — CID 6029502

IUPACethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C2/CCCC(C)C2=O)cc1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)13-7-9-15(10-8-13)18-11-14-6-4-5-12(2)16(14)19/h7-12,18H,3-6H2,1-2H3/b14-11-
InChIKeyQILOQIZGPVTJGT-KAMYIIQDSA-N
MW287.36 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate

ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate (PubChem CID 6029502) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate
PubChem CID6029502
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C2/CCCC(C)C2=O)cc1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)13-7-9-15(10-8-13)18-11-14-6-4-5-12(2)16(14)19/h7-12,18H,3-6H2,1-2H3/b14-11-
InChIKeyQILOQIZGPVTJGT-KAMYIIQDSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate (CID 6029502) is ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C2/CCCC(C)C2=O)cc1.
What is the InChIKey of ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate?
The InChIKey is QILOQIZGPVTJGT-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-21-17(20)13-7-9-15(10-8-13)18-11-14-6-4-5-12(2)16(14)19/h7-12,18H,3-6H2,1-2H3/b14-11-.
What are the key properties of ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate?
ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoate is sourced from PubChem (CID 6029502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).