4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide

C22H27NO3 — CID 90681751

IUPAC4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27NO3/c1-3-5-13-23(14-6-4-2)22(24)18-9-7-17(8-10-18)19-11-12-20-21(15-19)26-16-25-20/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyHOGMBRPULPAKTC-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.12
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide

4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide (PubChem CID 90681751) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
PubChem CID90681751
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27NO3/c1-3-5-13-23(14-6-4-2)22(24)18-9-7-17(8-10-18)19-11-12-20-21(15-19)26-16-25-20/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyHOGMBRPULPAKTC-UHFFFAOYSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
CID 118778970
2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid
CID 71597989
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 42725267
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
N-(1,3-benzodioxol-5-ylmethyl)-N-butyloxolane-2-carboxamide
CID 42778185
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
5-(1,3-benzodioxol-5-yl)-N-butyl-1,2-oxazole-3-carboxamide
CID 15994188
6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
CID 103542913
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone
CID 61445343

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide (CID 90681751) is 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide is CCCCN(CCCC)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide?
The InChIKey is HOGMBRPULPAKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-5-13-23(14-6-4-2)22(24)18-9-7-17(8-10-18)19-11-12-20-21(15-19)26-16-25-20/h7-12,15H,3-6,13-14,16H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide?
4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide has a molecular weight of 353.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide is sourced from PubChem (CID 90681751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).