3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride

C18H28ClNO2 — CID 3079953

IUPAC3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride
SMILESCCCCOC1(c2ccccc2)CN2CCCCC2CO1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-2-3-13-20-18(16-9-5-4-6-10-16)15-19-12-8-7-11-17(19)14-21-18;/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3;1H
InChIKeyMXOLCOLASAZJRW-UHFFFAOYSA-N
MW325.88 g/mol
LogP3.96
Rot. Bonds5

About 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride

3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride (PubChem CID 3079953) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride
PubChem CID3079953
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride
SMILESCCCCOC1(c2ccccc2)CN2CCCCC2CO1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-2-3-13-20-18(16-9-5-4-6-10-16)15-19-12-8-7-11-17(19)14-21-18;/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3;1H
InChIKeyMXOLCOLASAZJRW-UHFFFAOYSA-N
XLogP3.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride?
The IUPAC name of 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride (CID 3079953) is 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride.
What is the SMILES notation for 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride?
The canonical SMILES for 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride is CCCCOC1(c2ccccc2)CN2CCCCC2CO1.Cl.
What is the InChIKey of 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride?
The InChIKey is MXOLCOLASAZJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.ClH/c1-2-3-13-20-18(16-9-5-4-6-10-16)15-19-12-8-7-11-17(19)14-21-18;/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3;1H.
What are the key properties of 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride?
3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-phenyl-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride is sourced from PubChem (CID 3079953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).