4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide

C21H24N2O4 — CID 109047459

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
SMILESCCCCCNC(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O4/c1-2-3-4-11-22-20(24)16-6-8-17(9-7-16)21(25)23-13-15-5-10-18-19(12-15)27-14-26-18/h5-10,12H,2-4,11,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyAPZKLQYUBDLYEY-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.27
Rot. Bonds8

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

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide (PubChem CID 109047459) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
PubChem CID109047459
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
SMILESCCCCCNC(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O4/c1-2-3-4-11-22-20(24)16-6-8-17(9-7-16)21(25)23-13-15-5-10-18-19(12-15)27-14-26-18/h5-10,12H,2-4,11,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyAPZKLQYUBDLYEY-UHFFFAOYSA-N
XLogP3.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
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)-3,4-dimethylbenzamide
CID 670710
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide (CID 109047459) is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide is CCCCCNC(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide?
The InChIKey is APZKLQYUBDLYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-3-4-11-22-20(24)16-6-8-17(9-7-16)21(25)23-13-15-5-10-18-19(12-15)27-14-26-18/h5-10,12H,2-4,11,13-14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide has a molecular weight of 368.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 109047459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).