3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide

C23H27N3O3 — CID 52654082

IUPAC3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
SMILESCCCOc1ccc(CNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H27N3O3/c1-4-13-29-18-11-9-17(10-12-18)14-24-22(27)21-19-7-5-6-8-20(19)23(28)26(25-21)15-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyYOIBPFFRVLZYGF-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.77
Rot. Bonds8

About 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide (PubChem CID 52654082) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
PubChem CID52654082
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
SMILESCCCOc1ccc(CNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H27N3O3/c1-4-13-29-18-11-9-17(10-12-18)14-24-22(27)21-19-7-5-6-8-20(19)23(28)26(25-21)15-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyYOIBPFFRVLZYGF-UHFFFAOYSA-N
XLogP3.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide
CID 55803155
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
CID 4790762
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51143941

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide (CID 52654082) is 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide is CCCOc1ccc(CNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide?
The InChIKey is YOIBPFFRVLZYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-13-29-18-11-9-17(10-12-18)14-24-22(27)21-19-7-5-6-8-20(19)23(28)26(25-21)15-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 52654082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).