5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline

C20H22N4O — CID 2953423

IUPAC5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline
SMILESCOc1nnc(-c2ccc(N3CCCCC3)c(N)c2)c2ccccc12
InChIInChI=1S/C20H22N4O/c1-25-20-16-8-4-3-7-15(16)19(22-23-20)14-9-10-18(17(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,21H2,1H3
InChIKeyAPCSNJAJOLTHDS-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.88
Rot. Bonds3

About 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline

5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline (PubChem CID 2953423) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline.

Molecular Properties

Compound Name5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline
PubChem CID2953423
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline
SMILESCOc1nnc(-c2ccc(N3CCCCC3)c(N)c2)c2ccccc12
InChIInChI=1S/C20H22N4O/c1-25-20-16-8-4-3-7-15(16)19(22-23-20)14-9-10-18(17(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,21H2,1H3
InChIKeyAPCSNJAJOLTHDS-UHFFFAOYSA-N
XLogP3.88
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline?
The IUPAC name of 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline (CID 2953423) is 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline.
What is the SMILES notation for 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline?
The canonical SMILES for 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline is COc1nnc(-c2ccc(N3CCCCC3)c(N)c2)c2ccccc12.
What is the InChIKey of 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline?
The InChIKey is APCSNJAJOLTHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-25-20-16-8-4-3-7-15(16)19(22-23-20)14-9-10-18(17(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,21H2,1H3.
What are the key properties of 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline?
5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline has a molecular weight of 334.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylaniline is sourced from PubChem (CID 2953423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).