4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide

C22H25N3O5 — CID 27843459

IUPAC4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCc2cc(OC)c(OC)cc2OC)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O5/c1-5-10-25-22(27)16-9-7-6-8-15(16)20(24-25)21(26)23-13-14-11-18(29-3)19(30-4)12-17(14)28-2/h6-9,11-12H,5,10,13H2,1-4H3,(H,23,26)
InChIKeyYKWXKYRRZBODOO-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.76
Rot. Bonds8

About 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide

4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide (PubChem CID 27843459) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
PubChem CID27843459
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCc2cc(OC)c(OC)cc2OC)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O5/c1-5-10-25-22(27)16-9-7-6-8-15(16)20(24-25)21(26)23-13-14-11-18(29-3)19(30-4)12-17(14)28-2/h6-9,11-12H,5,10,13H2,1-4H3,(H,23,26)
InChIKeyYKWXKYRRZBODOO-UHFFFAOYSA-N
XLogP2.76
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
N'-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26949643
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 26826362
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26876061
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide (CID 27843459) is 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide is CCCn1nc(C(=O)NCc2cc(OC)c(OC)cc2OC)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
The InChIKey is YKWXKYRRZBODOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-10-25-22(27)16-9-7-6-8-15(16)20(24-25)21(26)23-13-14-11-18(29-3)19(30-4)12-17(14)28-2/h6-9,11-12H,5,10,13H2,1-4H3,(H,23,26).
What are the key properties of 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 27843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).