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

C16H19ClN4O2 — CID 71984676

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CN1CCOc2ccc(Cl)cc21)NCCCn1ccnc1
InChIInChI=1S/C16H19ClN4O2/c17-13-2-3-15-14(10-13)21(8-9-23-15)11-16(22)19-4-1-6-20-7-5-18-12-20/h2-3,5,7,10,12H,1,4,6,8-9,11H2,(H,19,22)
InChIKeyRUAFIGTTXXSRAG-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.94
Rot. Bonds6

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

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 71984676) 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-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID71984676
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CN1CCOc2ccc(Cl)cc21)NCCCn1ccnc1
InChIInChI=1S/C16H19ClN4O2/c17-13-2-3-15-14(10-13)21(8-9-23-15)11-16(22)19-4-1-6-20-7-5-18-12-20/h2-3,5,7,10,12H,1,4,6,8-9,11H2,(H,19,22)
InChIKeyRUAFIGTTXXSRAG-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'}

Analyze 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111540254
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 71984268
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-methylpyrimidin-2-yl)acetamide
CID 126770757
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide
CID 56730183
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 17225113
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 110001775
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 22512754

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide (CID 71984676) is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide is O=C(CN1CCOc2ccc(Cl)cc21)NCCCn1ccnc1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is RUAFIGTTXXSRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c17-13-2-3-15-14(10-13)21(8-9-23-15)11-16(22)19-4-1-6-20-7-5-18-12-20/h2-3,5,7,10,12H,1,4,6,8-9,11H2,(H,19,22).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-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-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 71984676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).