ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate

C15H20N2O2 — CID 7059363

IUPACethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C15H20N2O2/c1-2-19-15(18)12-7-9-13(10-8-12)17-14-6-4-3-5-11-16-14/h7-10H,2-6,11H2,1H3,(H,16,17)
InChIKeyUUOYOXGDEUKLFD-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.25
Rot. Bonds3

About ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate

ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate (PubChem CID 7059363) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate
PubChem CID7059363
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C15H20N2O2/c1-2-19-15(18)12-7-9-13(10-8-12)17-14-6-4-3-5-11-16-14/h7-10H,2-6,11H2,1H3,(H,16,17)
InChIKeyUUOYOXGDEUKLFD-UHFFFAOYSA-N
XLogP3.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507627
4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride
CID 171109448
4-(2,3,4,5-tetrahydropyridin-6-ylamino)phenol
CID 115018233
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
1-(4-ethylphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)hydrazine
CID 154685325
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109196834
dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate
CID 162143477
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate?
The IUPAC name of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate (CID 7059363) is ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate?
The canonical SMILES for ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate is CCOC(=O)c1ccc(NC2=NCCCCC2)cc1.
What is the InChIKey of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate?
The InChIKey is UUOYOXGDEUKLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-19-15(18)12-7-9-13(10-8-12)17-14-6-4-3-5-11-16-14/h7-10H,2-6,11H2,1H3,(H,16,17).
What are the key properties of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate?
ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate has a molecular weight of 260.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate is sourced from PubChem (CID 7059363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).