N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide

C22H27NO3 — CID 5104901

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-5-6-7-17-8-11-19(12-9-17)22(24)23-15-18-10-13-20-21(14-18)26-16-25-20/h8-14H,2-7,15-16H2,1H3,(H,23,24)
InChIKeyXHHYDFXVKIDNTA-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.86
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide (PubChem CID 5104901) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
PubChem CID5104901
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-5-6-7-17-8-11-19(12-9-17)22(24)23-15-18-10-13-20-21(14-18)26-16-25-20/h8-14H,2-7,15-16H2,1H3,(H,23,24)
InChIKeyXHHYDFXVKIDNTA-UHFFFAOYSA-N
XLogP4.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide (CID 5104901) is N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide is CCCCCCCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide?
The InChIKey is XHHYDFXVKIDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-3-4-5-6-7-17-8-11-19(12-9-17)22(24)23-15-18-10-13-20-21(14-18)26-16-25-20/h8-14H,2-7,15-16H2,1H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide has a molecular weight of 353.46 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide is sourced from PubChem (CID 5104901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).