N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H22ClN3O3 — CID 78770446

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(C)CCOc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22ClN3O3/c1-14(2)25-20(26)18-7-5-4-6-17(18)19(23-25)21(27)24(3)12-13-28-16-10-8-15(22)9-11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyDXUPUGBCRXVYDX-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.78
Rot. Bonds6

About N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 78770446) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID78770446
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(C)CCOc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22ClN3O3/c1-14(2)25-20(26)18-7-5-4-6-17(18)19(23-25)21(27)24(3)12-13-28-16-10-8-15(22)9-11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyDXUPUGBCRXVYDX-UHFFFAOYSA-N
XLogP3.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26893308
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27795601
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 51143628
N-[2-(4-chlorophenoxy)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 27795578
N-[2-(4-chlorophenoxy)ethyl]-N,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46684152
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
N-benzyl-4-oxo-3-propan-2-yl-N-propylphthalazine-1-carboxamide
CID 51158044
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 60718587

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 78770446) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)N(C)CCOc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is DXUPUGBCRXVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14(2)25-20(26)18-7-5-4-6-17(18)19(23-25)21(27)24(3)12-13-28-16-10-8-15(22)9-11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 78770446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).