3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride

C19H28Cl2N4O2 — CID 6410521

IUPAC3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESCCCCOc1nncc2c1N(CCCN(C)C)c1ccccc1O2.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-4-5-13-24-19-18-17(14-20-21-19)25-16-10-7-6-9-15(16)23(18)12-8-11-22(2)3;;/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3;2*1H
InChIKeySXNSIEBGEQHDLN-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.69
Rot. Bonds8

About 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride

3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride (PubChem CID 6410521) has the molecular formula C19H28Cl2N4O2 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride
PubChem CID6410521
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.37 g/mol
Exact Mass414.16
IUPAC Name3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESCCCCOc1nncc2c1N(CCCN(C)C)c1ccccc1O2.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-4-5-13-24-19-18-17(14-20-21-19)25-16-10-7-6-9-15(16)23(18)12-8-11-22(2)3;;/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3;2*1H
InChIKeySXNSIEBGEQHDLN-UHFFFAOYSA-N
XLogP4.69
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride?
The IUPAC name of 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride (CID 6410521) is 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride?
The canonical SMILES for 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride is CCCCOc1nncc2c1N(CCCN(C)C)c1ccccc1O2.Cl.Cl.
What is the InChIKey of 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride?
The InChIKey is SXNSIEBGEQHDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.2ClH/c1-4-5-13-24-19-18-17(14-20-21-19)25-16-10-7-6-9-15(16)23(18)12-8-11-22(2)3;;/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3;2*1H.
What are the key properties of 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride?
3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride has a molecular weight of 415.37 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxypyridazino[4,5-b][1,4]benzoxazin-10-yl)-N,N-dimethylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 6410521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).