2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride

C16H22ClN3O — CID 110188609

IUPAC2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride
SMILESCCCc1nn(C2CC[NH2+]CC2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C16H21N3O.ClH/c1-2-5-15-13-6-3-4-7-14(13)16(20)19(18-15)12-8-10-17-11-9-12;/h3-4,6-7,12,17H,2,5,8-11H2,1H3;1H
InChIKeyPPKNRCVPMTYBTI-UHFFFAOYSA-N
MW307.82 g/mol
LogP-1.75
Rot. Bonds3

About 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride

2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride (PubChem CID 110188609) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride
PubChem CID110188609
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride
SMILESCCCc1nn(C2CC[NH2+]CC2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C16H21N3O.ClH/c1-2-5-15-13-6-3-4-7-14(13)16(20)19(18-15)12-8-10-17-11-9-12;/h3-4,6-7,12,17H,2,5,8-11H2,1H3;1H
InChIKeyPPKNRCVPMTYBTI-UHFFFAOYSA-N
XLogP-1.75
TPSA51.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride
CID 110188267
4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 90490157
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90490167
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 90490226
carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium
CID 160804324
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(4-methylphenyl)urea
CID 90490320
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
CID 90490351
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride?
The IUPAC name of 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride (CID 110188609) is 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride.
What is the SMILES notation for 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride?
The canonical SMILES for 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride is CCCc1nn(C2CC[NH2+]CC2)c(=O)c2ccccc12.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride?
The InChIKey is PPKNRCVPMTYBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.ClH/c1-2-5-15-13-6-3-4-7-14(13)16(20)19(18-15)12-8-10-17-11-9-12;/h3-4,6-7,12,17H,2,5,8-11H2,1H3;1H.
What are the key properties of 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride?
2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride has a molecular weight of 307.82 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride is sourced from PubChem (CID 110188609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).