methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate

C16H22N2O2 — CID 18800801

IUPACmethyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCC1CCCCN=C1N
InChIInChI=1S/C16H22N2O2/c1-20-16(19)14-8-3-2-6-12(14)9-10-13-7-4-5-11-18-15(13)17/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H2,17,18)
InChIKeyPTZQLRXSUFRBGA-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate

methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate (PubChem CID 18800801) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate
PubChem CID18800801
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCC1CCCCN=C1N
InChIInChI=1S/C16H22N2O2/c1-20-16(19)14-8-3-2-6-12(14)9-10-13-7-4-5-11-18-15(13)17/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H2,17,18)
InChIKeyPTZQLRXSUFRBGA-UHFFFAOYSA-N
XLogP2.56
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate?
The IUPAC name of methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate (CID 18800801) is methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate.
What is the SMILES notation for methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate?
The canonical SMILES for methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate is COC(=O)c1ccccc1CCC1CCCCN=C1N.
What is the InChIKey of methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate?
The InChIKey is PTZQLRXSUFRBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16(19)14-8-3-2-6-12(14)9-10-13-7-4-5-11-18-15(13)17/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H2,17,18).
What are the key properties of methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate?
methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate has a molecular weight of 274.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate is sourced from PubChem (CID 18800801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).