2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide

C16H20N4O3 — CID 59261082

IUPAC2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O3/c1-19(22-2)16(21)8-12-3-4-15-14(7-12)20(5-6-23-15)10-13-9-17-11-18-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyMVYDQUQTBPVTNR-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.37
Rot. Bonds5

About 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide

2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide (PubChem CID 59261082) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide
PubChem CID59261082
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O3/c1-19(22-2)16(21)8-12-3-4-15-14(7-12)20(5-6-23-15)10-13-9-17-11-18-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyMVYDQUQTBPVTNR-UHFFFAOYSA-N
XLogP1.37
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide (CID 59261082) is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide?
The InChIKey is MVYDQUQTBPVTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19(22-2)16(21)8-12-3-4-15-14(7-12)20(5-6-23-15)10-13-9-17-11-18-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide?
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide has a molecular weight of 316.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 59261082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).