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

C15H18N4O2 — CID 59261175

IUPAC2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H18N4O2/c1-16-15(20)7-11-2-3-14-13(6-11)19(4-5-21-14)9-12-8-17-10-18-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,20)(H,17,18)
InChIKeyANMJBSHHYAQKHY-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.10
Rot. Bonds4

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

2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide (PubChem CID 59261175) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide
PubChem CID59261175
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H18N4O2/c1-16-15(20)7-11-2-3-14-13(6-11)19(4-5-21-14)9-12-8-17-10-18-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,20)(H,17,18)
InChIKeyANMJBSHHYAQKHY-UHFFFAOYSA-N
XLogP1.10
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
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-methylacetamide?
The IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide (CID 59261175) is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide is CNC(=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-methylacetamide?
The InChIKey is ANMJBSHHYAQKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-16-15(20)7-11-2-3-14-13(6-11)19(4-5-21-14)9-12-8-17-10-18-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,20)(H,17,18).
What are the key properties of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide?
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide has a molecular weight of 286.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 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-methylacetamide is sourced from PubChem (CID 59261175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).