N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide

C22H24ClFN4O2 — CID 24560148

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCC(c2c(F)cccc2Cl)N(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H24ClFN4O2/c1-4-12-28-22(30)15-9-6-5-8-14(15)20(26-28)21(29)25-13-18(27(2)3)19-16(23)10-7-11-17(19)24/h5-11,18H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyJEPWKTUXQVXUIO-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.63
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 24560148) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID24560148
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCC(c2c(F)cccc2Cl)N(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H24ClFN4O2/c1-4-12-28-22(30)15-9-6-5-8-14(15)20(26-28)21(29)25-13-18(27(2)3)19-16(23)10-7-11-17(19)24/h5-11,18H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyJEPWKTUXQVXUIO-UHFFFAOYSA-N
XLogP3.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46524166
N'-(2,6-difluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 29425395
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
N'-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26949623
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979948
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 24560148) is N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)NCC(c2c(F)cccc2Cl)N(C)C)c2ccccc2c1=O.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is JEPWKTUXQVXUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-4-12-28-22(30)15-9-6-5-8-14(15)20(26-28)21(29)25-13-18(27(2)3)19-16(23)10-7-11-17(19)24/h5-11,18H,4,12-13H2,1-3H3,(H,25,29).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 430.91 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 24560148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).