1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine

C17H22ClN3 — CID 62142535

IUPAC1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
SMILESCC(C)(C)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C17H22ClN3/c1-17(2,3)12-8-10-21(11-9-12)16-14-7-5-4-6-13(14)15(18)19-20-16/h4-7,12H,8-11H2,1-3H3
InChIKeyMPFOUWCQTMHHGV-UHFFFAOYSA-N
MW303.84 g/mol
LogP4.55
Rot. Bonds1

About 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine

1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine (PubChem CID 62142535) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine.

Molecular Properties

Compound Name1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
PubChem CID62142535
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
SMILESCC(C)(C)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C17H22ClN3/c1-17(2,3)12-8-10-21(11-9-12)16-14-7-5-4-6-13(14)15(18)19-20-16/h4-7,12H,8-11H2,1-3H3
InChIKeyMPFOUWCQTMHHGV-UHFFFAOYSA-N
XLogP4.55
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine?
The IUPAC name of 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine (CID 62142535) is 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine.
What is the SMILES notation for 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine?
The canonical SMILES for 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine is CC(C)(C)C1CCN(c2nnc(Cl)c3ccccc23)CC1.
What is the InChIKey of 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine?
The InChIKey is MPFOUWCQTMHHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-17(2,3)12-8-10-21(11-9-12)16-14-7-5-4-6-13(14)15(18)19-20-16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine?
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine has a molecular weight of 303.84 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine is sourced from PubChem (CID 62142535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).