2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C18H24N2O4 — CID 161349877

IUPAC2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1C(=O)CO
InChIInChI=1S/C9H16N2.C9H8O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-8H2;1-4,10H,5H2,(H,12,13)
InChIKeyVNUFLKUUBXXLLI-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.19
Rot. Bonds3

About 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 161349877) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID161349877
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1C(=O)CO
InChIInChI=1S/C9H16N2.C9H8O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-8H2;1-4,10H,5H2,(H,12,13)
InChIKeyVNUFLKUUBXXLLI-UHFFFAOYSA-N
XLogP0.19
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium 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-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 161349877) is 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1C(=O)CO.
What is the InChIKey of 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is VNUFLKUUBXXLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C9H8O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-8H2;1-4,10H,5H2,(H,12,13).
What are the key properties of 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 332.40 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 161349877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).