2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride

C15H21ClN2O3 — CID 2868967

IUPAC2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCCCCC1)Nc1cccc2c1OCO2
InChIInChI=1S/C15H20N2O3.ClH/c18-14(10-17-8-3-1-2-4-9-17)16-12-6-5-7-13-15(12)20-11-19-13;/h5-7H,1-4,8-11H2,(H,16,18);1H
InChIKeyKLVXYCJDEVOBCJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.65
Rot. Bonds3

About 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride

2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride (PubChem CID 2868967) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride
PubChem CID2868967
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCCCCC1)Nc1cccc2c1OCO2
InChIInChI=1S/C15H20N2O3.ClH/c18-14(10-17-8-3-1-2-4-9-17)16-12-6-5-7-13-15(12)20-11-19-13;/h5-7H,1-4,8-11H2,(H,16,18);1H
InChIKeyKLVXYCJDEVOBCJ-UHFFFAOYSA-N
XLogP2.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride?
The IUPAC name of 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride (CID 2868967) is 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride is Cl.O=C(CN1CCCCCC1)Nc1cccc2c1OCO2.
What is the InChIKey of 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride?
The InChIKey is KLVXYCJDEVOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c18-14(10-17-8-3-1-2-4-9-17)16-12-6-5-7-13-15(12)20-11-19-13;/h5-7H,1-4,8-11H2,(H,16,18);1H.
What are the key properties of 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride?
2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(1,3-benzodioxol-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 2868967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).