cycloheptyl 2-amino-4,5-dimethoxybenzoate

C16H23NO4 — CID 61301747

IUPACcycloheptyl 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)OC2CCCCCC2)cc1OC
InChIInChI=1S/C16H23NO4/c1-19-14-9-12(13(17)10-15(14)20-2)16(18)21-11-7-5-3-4-6-8-11/h9-11H,3-8,17H2,1-2H3
InChIKeyKWCLCDOWRIYVNG-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.17
Rot. Bonds4

About cycloheptyl 2-amino-4,5-dimethoxybenzoate

cycloheptyl 2-amino-4,5-dimethoxybenzoate (PubChem CID 61301747) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is cycloheptyl 2-amino-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namecycloheptyl 2-amino-4,5-dimethoxybenzoate
PubChem CID61301747
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namecycloheptyl 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)OC2CCCCCC2)cc1OC
InChIInChI=1S/C16H23NO4/c1-19-14-9-12(13(17)10-15(14)20-2)16(18)21-11-7-5-3-4-6-8-11/h9-11H,3-8,17H2,1-2H3
InChIKeyKWCLCDOWRIYVNG-UHFFFAOYSA-N
XLogP3.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl 2-amino-4,5-dimethoxybenzoate
CID 62217231
cyclobutyl 2-amino-4,5-difluorobenzoate
CID 55125527
cycloheptyl 2-amino-5-iodobenzoate
CID 63541722
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
cyclohexyl 2-aminobenzoate
CID 24510
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
2-cyclopentyloxy-4,5-dimethoxyaniline
CID 83008231
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635
cyclopentyl 3-amino-2,5-difluorobenzoate
CID 103897832

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2-amino-4,5-dimethoxybenzoate?
The IUPAC name of cycloheptyl 2-amino-4,5-dimethoxybenzoate (CID 61301747) is cycloheptyl 2-amino-4,5-dimethoxybenzoate.
What is the SMILES notation for cycloheptyl 2-amino-4,5-dimethoxybenzoate?
The canonical SMILES for cycloheptyl 2-amino-4,5-dimethoxybenzoate is COc1cc(N)c(C(=O)OC2CCCCCC2)cc1OC.
What is the InChIKey of cycloheptyl 2-amino-4,5-dimethoxybenzoate?
The InChIKey is KWCLCDOWRIYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-19-14-9-12(13(17)10-15(14)20-2)16(18)21-11-7-5-3-4-6-8-11/h9-11H,3-8,17H2,1-2H3.
What are the key properties of cycloheptyl 2-amino-4,5-dimethoxybenzoate?
cycloheptyl 2-amino-4,5-dimethoxybenzoate has a molecular weight of 293.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2-amino-4,5-dimethoxybenzoate is sourced from PubChem (CID 61301747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).