N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C18H19NO3 — CID 4674633

IUPACN-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO3/c1-3-13-4-6-14(7-5-13)12(2)19-18(20)15-8-9-16-17(10-15)22-11-21-16/h4-10,12H,3,11H2,1-2H3,(H,19,20)
InChIKeyXCQXFDHRQMKWRN-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.47
Rot. Bonds4

About N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4674633) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4674633
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO3/c1-3-13-4-6-14(7-5-13)12(2)19-18(20)15-8-9-16-17(10-15)22-11-21-16/h4-10,12H,3,11H2,1-2H3,(H,19,20)
InChIKeyXCQXFDHRQMKWRN-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 4674633) is N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is CCc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XCQXFDHRQMKWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-13-4-6-14(7-5-13)12(2)19-18(20)15-8-9-16-17(10-15)22-11-21-16/h4-10,12H,3,11H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4674633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).