1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane

C24H33ClN4 — CID 142337470

IUPAC1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane
SMILESCC.CC.CNC1CCCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1
InChIInChI=1S/C20H21ClN4.2C2H6/c1-22-16-5-4-12-25(13-16)20-18-7-3-2-6-17(18)19(23-24-20)14-8-10-15(21)11-9-14;2*1-2/h2-3,6-11,16,22H,4-5,12-13H2,1H3;2*1-2H3
InChIKeyUUZDJKNKQUUQNG-UHFFFAOYSA-N
MW413.01 g/mol
LogP6.19
Rot. Bonds3

About 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane

1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane (PubChem CID 142337470) has the molecular formula C24H33ClN4 and a molecular weight of 413.01 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane
PubChem CID142337470
Molecular FormulaC24H33ClN4
Molecular Weight413.01 g/mol
Exact Mass412.24
IUPAC Name1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane
SMILESCC.CC.CNC1CCCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1
InChIInChI=1S/C20H21ClN4.2C2H6/c1-22-16-5-4-12-25(13-16)20-18-7-3-2-6-17(18)19(23-24-20)14-8-10-15(21)11-9-14;2*1-2/h2-3,6-11,16,22H,4-5,12-13H2,1H3;2*1-2H3
InChIKeyUUZDJKNKQUUQNG-UHFFFAOYSA-N
XLogP6.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane?
The IUPAC name of 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane (CID 142337470) is 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane?
The canonical SMILES for 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane is CC.CC.CNC1CCCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane?
The InChIKey is UUZDJKNKQUUQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4.2C2H6/c1-22-16-5-4-12-25(13-16)20-18-7-3-2-6-17(18)19(23-24-20)14-8-10-15(21)11-9-14;2*1-2/h2-3,6-11,16,22H,4-5,12-13H2,1H3;2*1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane?
1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane has a molecular weight of 413.01 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane is sourced from PubChem (CID 142337470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).