N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine

C21H25N5O — CID 155555005

IUPACN-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccccc23)cc1
InChIInChI=1S/C21H25N5O/c1-25-11-13-26(14-12-25)21-19-6-4-3-5-18(19)20(23-24-21)22-15-16-7-9-17(27-2)10-8-16/h3-10H,11-15H2,1-2H3,(H,22,23)
InChIKeyDRGVMGPQIRJJKD-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.00
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine

N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine (PubChem CID 155555005) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine
PubChem CID155555005
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccccc23)cc1
InChIInChI=1S/C21H25N5O/c1-25-11-13-26(14-12-25)21-19-6-4-3-5-18(19)20(23-24-21)22-15-16-7-9-17(27-2)10-8-16/h3-10H,11-15H2,1-2H3,(H,22,23)
InChIKeyDRGVMGPQIRJJKD-UHFFFAOYSA-N
XLogP3.00
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine (CID 155555005) is N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine is COc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccccc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine?
The InChIKey is DRGVMGPQIRJJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-25-11-13-26(14-12-25)21-19-6-4-3-5-18(19)20(23-24-21)22-15-16-7-9-17(27-2)10-8-16/h3-10H,11-15H2,1-2H3,(H,22,23).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine?
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine has a molecular weight of 363.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)phthalazin-1-amine is sourced from PubChem (CID 155555005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).