4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide

C24H28ClN5O — CID 42690854

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide
SMILESCC(C)CCNC(=O)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C24H28ClN5O/c1-17(2)11-12-26-24(31)22-18-7-3-4-8-19(18)23(28-27-22)30-15-13-29(14-16-30)21-10-6-5-9-20(21)25/h3-10,17H,11-16H2,1-2H3,(H,26,31)
InChIKeyRXTYUAIWFBBTHM-UHFFFAOYSA-N
MW437.98 g/mol
LogP4.39
Rot. Bonds6

About 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide

4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide (PubChem CID 42690854) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide
PubChem CID42690854
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide
SMILESCC(C)CCNC(=O)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C24H28ClN5O/c1-17(2)11-12-26-24(31)22-18-7-3-4-8-19(18)23(28-27-22)30-15-13-29(14-16-30)21-10-6-5-9-20(21)25/h3-10,17H,11-16H2,1-2H3,(H,26,31)
InChIKeyRXTYUAIWFBBTHM-UHFFFAOYSA-N
XLogP4.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide (CID 42690854) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide is CC(C)CCNC(=O)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc12.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide?
The InChIKey is RXTYUAIWFBBTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-17(2)11-12-26-24(31)22-18-7-3-4-8-19(18)23(28-27-22)30-15-13-29(14-16-30)21-10-6-5-9-20(21)25/h3-10,17H,11-16H2,1-2H3,(H,26,31).
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide?
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide has a molecular weight of 437.98 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide is sourced from PubChem (CID 42690854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).