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

C16H20N4O2 — CID 59261107

IUPAC2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O2/c1-19(2)16(21)8-12-3-4-15-14(7-12)20(5-6-22-15)10-13-9-17-11-18-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyHPWCYXDVENANFR-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.44
Rot. Bonds4

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

2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide (PubChem CID 59261107) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide
PubChem CID59261107
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O2/c1-19(2)16(21)8-12-3-4-15-14(7-12)20(5-6-22-15)10-13-9-17-11-18-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyHPWCYXDVENANFR-UHFFFAOYSA-N
XLogP1.44
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide (CID 59261107) is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide is CN(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,N-dimethylacetamide?
The InChIKey is HPWCYXDVENANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19(2)16(21)8-12-3-4-15-14(7-12)20(5-6-22-15)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,N-dimethylacetamide?
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide has a molecular weight of 300.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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,N-dimethylacetamide is sourced from PubChem (CID 59261107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).