N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

C20H21N3O3 — CID 60517201

IUPACN-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H21N3O3/c1-2-3-11-26-15-8-6-7-14(12-15)13-21-20(25)18-16-9-4-5-10-17(16)19(24)23-22-18/h4-10,12H,2-3,11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyZGLMYNDGKPYTOE-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.03
Rot. Bonds7

About N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 60517201) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID60517201
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H21N3O3/c1-2-3-11-26-15-8-6-7-14(12-15)13-21-20(25)18-16-9-4-5-10-17(16)19(24)23-22-18/h4-10,12H,2-3,11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyZGLMYNDGKPYTOE-UHFFFAOYSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55846230
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
N-[(3-propoxyphenyl)methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 55969246
N-[(3-butoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55749505
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52608395
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide
CID 60566887
4-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]-3H-phthalazine-1-carboxamide
CID 60517905
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55923658
N-[(3-butoxyphenyl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55787475

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 60517201) is N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is CCCCOc1cccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is ZGLMYNDGKPYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-3-11-26-15-8-6-7-14(12-15)13-21-20(25)18-16-9-4-5-10-17(16)19(24)23-22-18/h4-10,12H,2-3,11,13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 60517201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).