ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate

C24H27ClN4O2 — CID 134470812

IUPACethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H27ClN4O2/c1-4-31-23(30)24(2,3)29-15-13-28(14-16-29)22-20-8-6-5-7-19(20)21(26-27-22)17-9-11-18(25)12-10-17/h5-12H,4,13-16H2,1-3H3
InChIKeyRJXNTKQXCKUDCA-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.41
Rot. Bonds5

About ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate

ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate (PubChem CID 134470812) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate
PubChem CID134470812
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Nameethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H27ClN4O2/c1-4-31-23(30)24(2,3)29-15-13-28(14-16-29)22-20-8-6-5-7-19(20)21(26-27-22)17-9-11-18(25)12-10-17/h5-12H,4,13-16H2,1-3H3
InChIKeyRJXNTKQXCKUDCA-UHFFFAOYSA-N
XLogP4.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one
CID 134470871
tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142744156
3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 134470834
1-(4-chlorophenyl)-4-[4-(cyclopropylmethyl)piperazin-1-yl]phthalazine
CID 134471580
2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine
CID 134471397
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
(2S)-2-amino-1-[(2R)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 139368924
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348
1-(4-chlorophenyl)-4-ethoxyphthalazine
CID 6401671
N-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 123439855
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate (CID 134470812) is ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate?
The InChIKey is RJXNTKQXCKUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-4-31-23(30)24(2,3)29-15-13-28(14-16-29)22-20-8-6-5-7-19(20)21(26-27-22)17-9-11-18(25)12-10-17/h5-12H,4,13-16H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate?
ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate has a molecular weight of 438.96 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 134470812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).