(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one

C22H25N4O2+ — CID 8003159

IUPAC(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
SMILESC[C@H](Oc1nncc2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O2/c1-17(28-21-20-10-6-5-9-19(20)15-23-24-21)22(27)26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3/p+1/t17-/m0/s1
InChIKeyIWXCDUVCXRFEKK-KRWDZBQOSA-O
MW377.47 g/mol
LogP1.32
Rot. Bonds5

About (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one (PubChem CID 8003159) has the molecular formula C22H25N4O2+ and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
PubChem CID8003159
Molecular FormulaC22H25N4O2+
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
SMILESC[C@H](Oc1nncc2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O2/c1-17(28-21-20-10-6-5-9-19(20)15-23-24-21)22(27)26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3/p+1/t17-/m0/s1
InChIKeyIWXCDUVCXRFEKK-KRWDZBQOSA-O
XLogP1.32
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-phthalazin-1-yloxypropan-1-one
CID 6415258
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one
CID 7703606
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324283
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
CID 2406412
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one
CID 7669969

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one (CID 8003159) is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one is C[C@H](Oc1nncc2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one?
The InChIKey is IWXCDUVCXRFEKK-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H24N4O2/c1-17(28-21-20-10-6-5-9-19(20)15-23-24-21)22(27)26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one?
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one has a molecular weight of 377.47 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one is sourced from PubChem (CID 8003159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).