N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide

C21H23N5O2 — CID 123727358

IUPACN-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)N3CCNCC3C)c3ccccc23)cc1
InChIInChI=1S/C21H23N5O2/c1-14-13-22-11-12-26(14)21(27)23-20-18-6-4-3-5-17(18)19(24-25-20)15-7-9-16(28-2)10-8-15/h3-10,14,22H,11-13H2,1-2H3,(H,23,25,27)
InChIKeyIMFNEFUCTNNXOA-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.13
Rot. Bonds3

About N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide

N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 123727358) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
PubChem CID123727358
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)N3CCNCC3C)c3ccccc23)cc1
InChIInChI=1S/C21H23N5O2/c1-14-13-22-11-12-26(14)21(27)23-20-18-6-4-3-5-17(18)19(24-25-20)15-7-9-16(28-2)10-8-15/h3-10,14,22H,11-13H2,1-2H3,(H,23,25,27)
InChIKeyIMFNEFUCTNNXOA-UHFFFAOYSA-N
XLogP3.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide (CID 123727358) is N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide is COc1ccc(-c2nnc(NC(=O)N3CCNCC3C)c3ccccc23)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is IMFNEFUCTNNXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-13-22-11-12-26(14)21(27)23-20-18-6-4-3-5-17(18)19(24-25-20)15-7-9-16(28-2)10-8-15/h3-10,14,22H,11-13H2,1-2H3,(H,23,25,27).
What are the key properties of N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 123727358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).