N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride

C17H25ClN4O3 — CID 6602757

IUPACN,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride
SMILESCCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C.Cl.O
InChIInChI=1S/C17H22N4O2.ClH.H2O/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3;;/h6-9,12H,4-5,10-11H2,1-3H3;1H;1H2
InChIKeyRBJWKENBWDTKJH-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.67
Rot. Bonds6

About N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride

N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride (PubChem CID 6602757) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride
PubChem CID6602757
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC NameN,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride
SMILESCCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C.Cl.O
InChIInChI=1S/C17H22N4O2.ClH.H2O/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3;;/h6-9,12H,4-5,10-11H2,1-3H3;1H;1H2
InChIKeyRBJWKENBWDTKJH-UHFFFAOYSA-N
XLogP2.67
TPSA82.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride?
The IUPAC name of N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride (CID 6602757) is N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride?
The canonical SMILES for N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride is CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C.Cl.O.
What is the InChIKey of N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride?
The InChIKey is RBJWKENBWDTKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.ClH.H2O/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3;;/h6-9,12H,4-5,10-11H2,1-3H3;1H;1H2.
What are the key properties of N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride?
N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride has a molecular weight of 368.87 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(5-methylpyridazino[3,4-b][1,4]benzoxazin-3-yl)oxyethanamine;hydrate;hydrochloride is sourced from PubChem (CID 6602757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).