N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C25H29N3O4 — CID 55907985

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NC(CC)c2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C25H29N3O4/c1-3-5-8-13-28-25(30)19-10-7-6-9-18(19)23(27-28)24(29)26-20(4-2)17-11-12-21-22(16-17)32-15-14-31-21/h6-7,9-12,16,20H,3-5,8,13-15H2,1-2H3,(H,26,29)
InChIKeyICKQZQVUVVNQRF-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.24
Rot. Bonds8

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 55907985) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID55907985
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NC(CC)c2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C25H29N3O4/c1-3-5-8-13-28-25(30)19-10-7-6-9-18(19)23(27-28)24(29)26-20(4-2)17-11-12-21-22(16-17)32-15-14-31-21/h6-7,9-12,16,20H,3-5,8,13-15H2,1-2H3,(H,26,29)
InChIKeyICKQZQVUVVNQRF-UHFFFAOYSA-N
XLogP4.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 8766410
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55579509
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
CID 38180564
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119585481
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55689000
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218660

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 55907985) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)NC(CC)c2ccc3c(c2)OCCO3)c2ccccc2c1=O.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is ICKQZQVUVVNQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-5-8-13-28-25(30)19-10-7-6-9-18(19)23(27-28)24(29)26-20(4-2)17-11-12-21-22(16-17)32-15-14-31-21/h6-7,9-12,16,20H,3-5,8,13-15H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 55907985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).