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

C21H23N3O3 — CID 78797116

IUPACN-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCc1cccc(OCCNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H23N3O3/c1-14(2)24-21(26)18-10-5-4-9-17(18)19(23-24)20(25)22-11-12-27-16-8-6-7-15(3)13-16/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)
InChIKeyGGNVBENJNLXOEK-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.09
Rot. Bonds6

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

N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 78797116) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID78797116
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCc1cccc(OCCNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H23N3O3/c1-14(2)24-21(26)18-10-5-4-9-17(18)19(23-24)20(25)22-11-12-27-16-8-6-7-15(3)13-16/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)
InChIKeyGGNVBENJNLXOEK-UHFFFAOYSA-N
XLogP3.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230
N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 49337556
3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9204419
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
N-(4-methyl-2-pyridinyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78794453
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide
CID 55803155
4-oxo-3-propan-2-yl-N-[1-(3-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 46470773
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55801632
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide
CID 166186678

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 78797116) is N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is Cc1cccc(OCCNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is GGNVBENJNLXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(2)24-21(26)18-10-5-4-9-17(18)19(23-24)20(25)22-11-12-27-16-8-6-7-15(3)13-16/h4-10,13-14H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 78797116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).