N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide

C26H24ClN5O — CID 42690841

IUPACN-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C26H24ClN5O/c27-22-12-6-7-13-23(22)31-14-16-32(17-15-31)25-21-11-5-4-10-20(21)24(29-30-25)26(33)28-18-19-8-2-1-3-9-19/h1-13H,14-18H2,(H,28,33)
InChIKeyROVYLONNAPEXGY-UHFFFAOYSA-N
MW457.97 g/mol
LogP4.54
Rot. Bonds5

About N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide

N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide (PubChem CID 42690841) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
PubChem CID42690841
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC NameN-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C26H24ClN5O/c27-22-12-6-7-13-23(22)31-14-16-32(17-15-31)25-21-11-5-4-10-20(21)24(29-30-25)26(33)28-18-19-8-2-1-3-9-19/h1-13H,14-18H2,(H,28,33)
InChIKeyROVYLONNAPEXGY-UHFFFAOYSA-N
XLogP4.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)phthalazine-1-carboxamide
CID 42690850
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide
CID 42690854
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)phthalazine-1-carboxamide
CID 42690864
[4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazin-1-yl]-pyrrolidin-1-ylmethanone
CID 42878282
4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide
CID 42691004
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690916
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-phenylphthalazine-1-carboxamide
CID 42878251
4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
CID 42690736
N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690654
4-piperidin-1-yl-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 42690593
4-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690720

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide (CID 42690841) is N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide is O=C(NCc1ccccc1)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc12.
What is the InChIKey of N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide?
The InChIKey is ROVYLONNAPEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c27-22-12-6-7-13-23(22)31-14-16-32(17-15-31)25-21-11-5-4-10-20(21)24(29-30-25)26(33)28-18-19-8-2-1-3-9-19/h1-13H,14-18H2,(H,28,33).
What are the key properties of N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide?
N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide has a molecular weight of 457.97 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide is sourced from PubChem (CID 42690841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).