3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide

C25H27N3O3 — CID 69042201

IUPAC3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide
SMILESCCCOc1ccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1
InChIInChI=1S/C25H27N3O3/c1-2-14-31-20-12-10-19(11-13-20)26-24(29)18-7-5-6-17(15-18)16-23-21-8-3-4-9-22(21)25(30)28-27-23/h5-7,10-13,15H,2-4,8-9,14,16H2,1H3,(H,26,29)(H,28,30)
InChIKeyFVAUPHMAXSQKQO-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.28
Rot. Bonds7

About 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide

3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide (PubChem CID 69042201) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide
PubChem CID69042201
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide
SMILESCCCOc1ccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1
InChIInChI=1S/C25H27N3O3/c1-2-14-31-20-12-10-19(11-13-20)26-24(29)18-7-5-6-17(15-18)16-23-21-8-3-4-9-22(21)25(30)28-27-23/h5-7,10-13,15H,2-4,8-9,14,16H2,1H3,(H,26,29)(H,28,30)
InChIKeyFVAUPHMAXSQKQO-UHFFFAOYSA-N
XLogP4.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69045819
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide
CID 69043868
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide
CID 69090309
3-propoxy-N-[4-[[4-[(3-propoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4960561
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
3-(3-methylbutoxy)-N-(4-propoxyphenyl)benzamide
CID 4981769
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 54790774
N-[4-(propan-2-ylcarbamoyl)phenyl]-3-propoxybenzamide
CID 26157621

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide?
The IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide (CID 69042201) is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide.
What is the SMILES notation for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide?
The canonical SMILES for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide is CCCOc1ccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1.
What is the InChIKey of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide?
The InChIKey is FVAUPHMAXSQKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-14-31-20-12-10-19(11-13-20)26-24(29)18-7-5-6-17(15-18)16-23-21-8-3-4-9-22(21)25(30)28-27-23/h5-7,10-13,15H,2-4,8-9,14,16H2,1H3,(H,26,29)(H,28,30).
What are the key properties of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide?
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide is sourced from PubChem (CID 69042201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).