N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

C22H25N3O4 — CID 52608395

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(CNC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCCC(C)C
InChIInChI=1S/C22H25N3O4/c1-14(2)10-11-29-18-9-8-15(12-19(18)28-3)13-23-22(27)20-16-6-4-5-7-17(16)21(26)25-24-20/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyFHEWIFCROKDKCG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.29
Rot. Bonds8

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 52608395) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID52608395
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(CNC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCCC(C)C
InChIInChI=1S/C22H25N3O4/c1-14(2)10-11-29-18-9-8-15(12-19(18)28-3)13-23-22(27)20-16-6-4-5-7-17(16)21(26)25-24-20/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyFHEWIFCROKDKCG-UHFFFAOYSA-N
XLogP3.29
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
N-[2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]-2-oxoethyl]-2-methylbenzamide
CID 55713571
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
N-[(4-fluorophenyl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112791004
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 60616453
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-3-propoxybenzamide
CID 54776757
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567119
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 52608395) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is COc1cc(CNC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is FHEWIFCROKDKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(2)10-11-29-18-9-8-15(12-19(18)28-3)13-23-22(27)20-16-6-4-5-7-17(16)21(26)25-24-20/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 52608395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).