ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate

C16H23ClN2O2 — CID 107195883

IUPACethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCCC(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-3-21-16(20)13-9-12(18)10-14(17)15(13)19-7-4-5-11(2)6-8-19/h9-11H,3-8,18H2,1-2H3
InChIKeyFXLLNJSQMXEKHX-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.73
Rot. Bonds3

About ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate

ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate (PubChem CID 107195883) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
PubChem CID107195883
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Nameethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCCC(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-3-21-16(20)13-9-12(18)10-14(17)15(13)19-7-4-5-11(2)6-8-19/h9-11H,3-8,18H2,1-2H3
InChIKeyFXLLNJSQMXEKHX-UHFFFAOYSA-N
XLogP3.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699
ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
CID 107195714

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate (CID 107195883) is ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N1CCCC(C)CC1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate?
The InChIKey is FXLLNJSQMXEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-21-16(20)13-9-12(18)10-14(17)15(13)19-7-4-5-11(2)6-8-19/h9-11H,3-8,18H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate?
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate has a molecular weight of 310.83 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate is sourced from PubChem (CID 107195883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).