N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid

C25H30N4O8 — CID 45042443

IUPACN-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
SMILESCc1ccc(-c2nnc(NCCCN(C)C)c3ccccc23)cc1C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H26N4.2C2H2O4/c1-15-10-11-17(14-16(15)2)20-18-8-5-6-9-19(18)21(24-23-20)22-12-7-13-25(3)4;2*3-1(4)2(5)6/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,22,24);2*(H,3,4)(H,5,6)
InChIKeyUEACKBPYAVSSDO-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.59
Rot. Bonds6

About N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid

N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid (PubChem CID 45042443) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
PubChem CID45042443
Molecular FormulaC25H30N4O8
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC NameN-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
SMILESCc1ccc(-c2nnc(NCCCN(C)C)c3ccccc23)cc1C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H26N4.2C2H2O4/c1-15-10-11-17(14-16(15)2)20-18-8-5-6-9-19(18)21(24-23-20)22-12-7-13-25(3)4;2*3-1(4)2(5)6/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,22,24);2*(H,3,4)(H,5,6)
InChIKeyUEACKBPYAVSSDO-UHFFFAOYSA-N
XLogP2.59
TPSA190.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(3,4-dimethylphenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191456
3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid
CID 82192890
N-(4-benzylphthalazin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 6411531
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
N-(2-methoxyethyl)-4-phenylphthalazin-1-amine
CID 6405351
N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine
CID 82191602
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
N',N'-dimethyl-N-(3-phenylquinoxalin-2-yl)propane-1,3-diamine
CID 18549017
2-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 29033562
4-(5-methyl-3-pyridinyl)-N-propylphthalazin-1-amine
CID 115375506
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
1-benzyl-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carboxamide
CID 112769964

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The IUPAC name of N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid (CID 45042443) is N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid is Cc1ccc(-c2nnc(NCCCN(C)C)c3ccccc23)cc1C.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The InChIKey is UEACKBPYAVSSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4.2C2H2O4/c1-15-10-11-17(14-16(15)2)20-18-8-5-6-9-19(18)21(24-23-20)22-12-7-13-25(3)4;2*3-1(4)2(5)6/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,22,24);2*(H,3,4)(H,5,6).
What are the key properties of N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid has a molecular weight of 514.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid is sourced from PubChem (CID 45042443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).