[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C22H22BrN3O4 — CID 16502580

IUPAC[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(Br)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H22BrN3O4/c1-3-12-26-21(28)18-7-5-4-6-17(18)20(24-26)22(29)30-14-19(27)25(2)13-15-8-10-16(23)11-9-15/h4-11H,3,12-14H2,1-2H3
InChIKeyJDAVKJBZOAKIOB-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.38
Rot. Bonds7

About [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16502580) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16502580
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(Br)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H22BrN3O4/c1-3-12-26-21(28)18-7-5-4-6-17(18)20(24-26)22(29)30-14-19(27)25(2)13-15-8-10-16(23)11-9-15/h4-11H,3,12-14H2,1-2H3
InChIKeyJDAVKJBZOAKIOB-UHFFFAOYSA-N
XLogP3.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502577
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808402
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 42979044
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680401
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543603
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502530
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46607636
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 16502580) is [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(Br)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is JDAVKJBZOAKIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-3-12-26-21(28)18-7-5-4-6-17(18)20(24-26)22(29)30-14-19(27)25(2)13-15-8-10-16(23)11-9-15/h4-11H,3,12-14H2,1-2H3.
What are the key properties of [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16502580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).