4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol

C25H32N6O2 — CID 137299888

IUPAC4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol
SMILESCNCCC(Oc1cc(O)ccc1/N=C(\C)c1c(C)nnc(N(C)C)c1N)c1ccccc1
InChIInChI=1S/C25H32N6O2/c1-16(23-17(2)29-30-25(24(23)26)31(4)5)28-20-12-11-19(32)15-22(20)33-21(13-14-27-3)18-9-7-6-8-10-18/h6-12,15,21,27,32H,13-14H2,1-5H3,(H2,26,29)/b28-16+
InChIKeyRRZMZQSUNQJEIA-LQKURTRISA-N
MW448.57 g/mol
LogP4.01
Rot. Bonds9

About 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol

4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol (PubChem CID 137299888) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol.

Molecular Properties

Compound Name4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol
PubChem CID137299888
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol
SMILESCNCCC(Oc1cc(O)ccc1/N=C(\C)c1c(C)nnc(N(C)C)c1N)c1ccccc1
InChIInChI=1S/C25H32N6O2/c1-16(23-17(2)29-30-25(24(23)26)31(4)5)28-20-12-11-19(32)15-22(20)33-21(13-14-27-3)18-9-7-6-8-10-18/h6-12,15,21,27,32H,13-14H2,1-5H3,(H2,26,29)/b28-16+
InChIKeyRRZMZQSUNQJEIA-LQKURTRISA-N
XLogP4.01
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine
CID 134576576
N,N,3,4-tetramethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576941
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
CID 87836979
3-[(2-iodo-3-pyridinyl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 25125568
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;3-[(2-methoxyphenyl)methoxy]-N-methyl-3-phenylpropan-1-amine
CID 161266462
3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
CID 134576921
(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262226
N-(2-methoxyethyl)-N,3,4-trimethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576985
1,1-dimethyl-3-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]urea
CID 138738122

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol?
The IUPAC name of 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol (CID 137299888) is 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol.
What is the SMILES notation for 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol?
The canonical SMILES for 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol is CNCCC(Oc1cc(O)ccc1/N=C(\C)c1c(C)nnc(N(C)C)c1N)c1ccccc1.
What is the InChIKey of 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol?
The InChIKey is RRZMZQSUNQJEIA-LQKURTRISA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(23-17(2)29-30-25(24(23)26)31(4)5)28-20-12-11-19(32)15-22(20)33-21(13-14-27-3)18-9-7-6-8-10-18/h6-12,15,21,27,32H,13-14H2,1-5H3,(H2,26,29)/b28-16+.
What are the key properties of 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol?
4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol has a molecular weight of 448.57 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol is sourced from PubChem (CID 137299888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).