6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine

C26H22ClN3O3 — CID 162682333

IUPAC6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)cc5ccoc45)ccc23)c(OC)c1
InChIInChI=1S/C26H22ClN3O3/c1-15-22-11-16(23-12-19(27)10-17-8-9-33-25(17)23)5-7-21(22)26(30-29-15)28-14-18-4-6-20(31-2)13-24(18)32-3/h4-13H,14H2,1-3H3,(H,28,30)
InChIKeyFLXBHSQOCDRMHK-UHFFFAOYSA-N
MW459.93 g/mol
LogP6.63
Rot. Bonds6

About 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine

6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine (PubChem CID 162682333) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine.

Molecular Properties

Compound Name6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
PubChem CID162682333
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)cc5ccoc45)ccc23)c(OC)c1
InChIInChI=1S/C26H22ClN3O3/c1-15-22-11-16(23-12-19(27)10-17-8-9-33-25(17)23)5-7-21(22)26(30-29-15)28-14-18-4-6-20(31-2)13-24(18)32-3/h4-13H,14H2,1-3H3,(H,28,30)
InChIKeyFLXBHSQOCDRMHK-UHFFFAOYSA-N
XLogP6.63
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine with MolForge

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Related Compounds

6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682385
6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682648
6-(4-amino-3-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682500
6-(4-chloropyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682253
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 46354956

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The IUPAC name of 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine (CID 162682333) is 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine.
What is the SMILES notation for 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The canonical SMILES for 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine is COc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)cc5ccoc45)ccc23)c(OC)c1.
What is the InChIKey of 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The InChIKey is FLXBHSQOCDRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-15-22-11-16(23-12-19(27)10-17-8-9-33-25(17)23)5-7-21(22)26(30-29-15)28-14-18-4-6-20(31-2)13-24(18)32-3/h4-13H,14H2,1-3H3,(H,28,30).
What are the key properties of 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine has a molecular weight of 459.93 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine is sourced from PubChem (CID 162682333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).