2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide

C16H19ClN4O2 — CID 71998210

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESO=C(CN1CCOc2ccc(Cl)cc21)NCCCn1cccn1
InChIInChI=1S/C16H19ClN4O2/c17-13-3-4-15-14(11-13)20(9-10-23-15)12-16(22)18-5-1-7-21-8-2-6-19-21/h2-4,6,8,11H,1,5,7,9-10,12H2,(H,18,22)
InChIKeyQWMOPNKFQGEDNQ-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.94
Rot. Bonds6

About 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide (PubChem CID 71998210) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
PubChem CID71998210
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESO=C(CN1CCOc2ccc(Cl)cc21)NCCCn1cccn1
InChIInChI=1S/C16H19ClN4O2/c17-13-3-4-15-14(11-13)20(9-10-23-15)12-16(22)18-5-1-7-21-8-2-6-19-21/h2-4,6,8,11H,1,5,7,9-10,12H2,(H,18,22)
InChIKeyQWMOPNKFQGEDNQ-UHFFFAOYSA-N
XLogP1.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide (CID 71998210) is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide is O=C(CN1CCOc2ccc(Cl)cc21)NCCCn1cccn1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide?
The InChIKey is QWMOPNKFQGEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c17-13-3-4-15-14(11-13)20(9-10-23-15)12-16(22)18-5-1-7-21-8-2-6-19-21/h2-4,6,8,11H,1,5,7,9-10,12H2,(H,18,22).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide has a molecular weight of 334.81 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide is sourced from PubChem (CID 71998210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).