ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate

C16H18ClN3O2 — CID 172774199

IUPACethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C16H18ClN3O2/c1-2-22-16(21)11-7-9-20(10-8-11)15-13-6-4-3-5-12(13)14(17)18-19-15/h3-6,11H,2,7-10H2,1H3
InChIKeyNJAKLGISBTYEFJ-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.06
Rot. Bonds3

About ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate

ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate (PubChem CID 172774199) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
PubChem CID172774199
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nameethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C16H18ClN3O2/c1-2-22-16(21)11-7-9-20(10-8-11)15-13-6-4-3-5-12(13)14(17)18-19-15/h3-6,11H,2,7-10H2,1H3
InChIKeyNJAKLGISBTYEFJ-UHFFFAOYSA-N
XLogP3.06
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-4-carboxylate
CID 8852975
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
1-chloro-4-(3-propylpyrrolidin-1-yl)phthalazine
CID 113418390
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
CID 62142535
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
1-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62140804
ethyl 1-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperidine-4-carboxylate
CID 20921636
ethyl (3R)-1-(4-aminonaphthalen-1-yl)pyrrolidine-3-carboxylate
CID 118963928
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl 1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperidine-4-carboxylate
CID 53012010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate (CID 172774199) is ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nnc(Cl)c3ccccc23)CC1.
What is the InChIKey of ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate?
The InChIKey is NJAKLGISBTYEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-2-22-16(21)11-7-9-20(10-8-11)15-13-6-4-3-5-12(13)14(17)18-19-15/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate?
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate is sourced from PubChem (CID 172774199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).