N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C22H25N3O4 — CID 46461819

IUPACN-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOCCOc1ccc(CNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O4/c1-15(2)25-22(27)19-7-5-4-6-18(19)20(24-25)21(26)23-14-16-8-10-17(11-9-16)29-13-12-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)
InChIKeyCORXGPHJPAPJQN-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.93
Rot. Bonds8

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

N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 46461819) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID46461819
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOCCOc1ccc(CNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O4/c1-15(2)25-22(27)19-7-5-4-6-18(19)20(24-25)21(26)23-14-16-8-10-17(11-9-16)29-13-12-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)
InChIKeyCORXGPHJPAPJQN-UHFFFAOYSA-N
XLogP2.93
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
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-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55801632
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 49337556
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78770446
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-[1-(4-methoxyphenyl)propyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78798678

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 46461819) is N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is COCCOc1ccc(CNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is CORXGPHJPAPJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(2)25-22(27)19-7-5-4-6-18(19)20(24-25)21(26)23-14-16-8-10-17(11-9-16)29-13-12-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26).
What are the key properties of N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 46461819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).