N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H16ClNO3 — CID 2102398

IUPACN-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3/c18-14-4-1-12(2-5-14)7-8-19-17(20)13-3-6-15-16(11-13)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20)
InChIKeyRNSZQQSOHAUSRI-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.08
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2102398) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2102398
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3/c18-14-4-1-12(2-5-14)7-8-19-17(20)13-3-6-15-16(11-13)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20)
InChIKeyRNSZQQSOHAUSRI-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2102398) is N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is RNSZQQSOHAUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c18-14-4-1-12(2-5-14)7-8-19-17(20)13-3-6-15-16(11-13)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 317.77 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2102398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).