N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine

C18H18N4O3 — CID 6828163

IUPACN-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
SMILESCOc1cc(C=NNc2nncc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3/c1-23-15-8-12(9-16(24-2)17(15)25-3)10-19-21-18-14-7-5-4-6-13(14)11-20-22-18/h4-11H,1-3H3,(H,21,22)
InChIKeyILDMLMZWSAVSES-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.10
Rot. Bonds6

About N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine

N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine (PubChem CID 6828163) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
PubChem CID6828163
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
SMILESCOc1cc(C=NNc2nncc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3/c1-23-15-8-12(9-16(24-2)17(15)25-3)10-19-21-18-14-7-5-4-6-13(14)11-20-22-18/h4-11H,1-3H3,(H,21,22)
InChIKeyILDMLMZWSAVSES-UHFFFAOYSA-N
XLogP3.10
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
CID 135939746
2-methoxy-5-[(phthalazin-1-ylhydrazinylidene)methyl]phenol
CID 6799193
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6413560
N-[(3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6831939
N-[(2,3-dimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6812902
4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol
CID 135939745
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
N-[(Z)-(4-chlorophenyl)methylideneamino]phthalazin-1-amine
CID 6111828
N-[(Z)-(3-phenoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6411688
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6795285
2,3-dimethoxy-6-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6412287
5-[(phthalazin-1-ylhydrazinylidene)methyl]benzene-1,2,4-triol
CID 140599283

Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine?
The IUPAC name of N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine (CID 6828163) is N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine.
What is the SMILES notation for N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine?
The canonical SMILES for N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine is COc1cc(C=NNc2nncc3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine?
The InChIKey is ILDMLMZWSAVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-23-15-8-12(9-16(24-2)17(15)25-3)10-19-21-18-14-7-5-4-6-13(14)11-20-22-18/h4-11H,1-3H3,(H,21,22).
What are the key properties of N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine?
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine has a molecular weight of 338.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine is sourced from PubChem (CID 6828163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).