N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

C18H19NO3 — CID 2914452

IUPACN-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO3/c1-13(7-8-14-5-3-2-4-6-14)19-18(20)15-9-10-16-17(11-15)22-12-21-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,19,20)
InChIKeyHWBAYYDSIVJAOO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.17
Rot. Bonds5

About N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 2914452) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID2914452
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO3/c1-13(7-8-14-5-3-2-4-6-14)19-18(20)15-9-10-16-17(11-15)22-12-21-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,19,20)
InChIKeyHWBAYYDSIVJAOO-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 2914452) is N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HWBAYYDSIVJAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(7-8-14-5-3-2-4-6-14)19-18(20)15-9-10-16-17(11-15)22-12-21-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,19,20).
What are the key properties of N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2914452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).