3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

C22H24ClN5O2 — CID 30661628

IUPAC3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C22H24ClN5O2/c1-24-21(29)20-18-4-2-3-5-19(18)22(30)28(25-20)15-27-12-10-26(11-13-27)14-16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,29)
InChIKeyLNOMDTFZLKMJBQ-UHFFFAOYSA-N
MW425.92 g/mol
LogP2.18
Rot. Bonds5

About 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 30661628) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID30661628
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C22H24ClN5O2/c1-24-21(29)20-18-4-2-3-5-19(18)22(30)28(25-20)15-27-12-10-26(11-13-27)14-16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,29)
InChIKeyLNOMDTFZLKMJBQ-UHFFFAOYSA-N
XLogP2.18
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 25361189
3-[[(2S)-2-ethylmorpholin-4-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 34895099
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305
3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
CID 42942523
3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 46434266
N-[4-(4-benzylpiperazin-1-yl)-1-oxophthalazin-2-yl]-2-(4-chlorophenyl)acetamide
CID 70975827
N-[4-(morpholin-4-ylmethyl)phenyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78802659
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (CID 30661628) is 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is CNC(=O)c1nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c2ccccc12.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is LNOMDTFZLKMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-24-21(29)20-18-4-2-3-5-19(18)22(30)28(25-20)15-27-12-10-26(11-13-27)14-16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,29).
What are the key properties of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 30661628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).