N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide

C13H17ClN2O2 — CID 120705764

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
SMILESCNCC(=O)NC1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2O2/c1-15-8-13(17)16-11-3-2-6-18-12-7-9(14)4-5-10(11)12/h4-5,7,11,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyAZIKOJUBKQVOIY-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.89
Rot. Bonds3

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide (PubChem CID 120705764) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
PubChem CID120705764
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
SMILESCNCC(=O)NC1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2O2/c1-15-8-13(17)16-11-3-2-6-18-12-7-9(14)4-5-10(11)12/h4-5,7,11,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyAZIKOJUBKQVOIY-UHFFFAOYSA-N
XLogP1.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide (CID 120705764) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide is CNCC(=O)NC1CCCOc2cc(Cl)ccc21.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide?
The InChIKey is AZIKOJUBKQVOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15-8-13(17)16-11-3-2-6-18-12-7-9(14)4-5-10(11)12/h4-5,7,11,15H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide has a molecular weight of 268.74 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide is sourced from PubChem (CID 120705764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).