N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C16H14ClNO3 — CID 897016

IUPACN-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3/c17-13-3-1-2-11(8-13)6-7-18-16(19)12-4-5-14-15(9-12)21-10-20-14/h1-5,8-9H,6-7,10H2,(H,18,19)
InChIKeyXJXIMMVHMIDKLL-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.04
Rot. Bonds4

About N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 897016) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID897016
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3/c17-13-3-1-2-11(8-13)6-7-18-16(19)12-4-5-14-15(9-12)21-10-20-14/h1-5,8-9H,6-7,10H2,(H,18,19)
InChIKeyXJXIMMVHMIDKLL-UHFFFAOYSA-N
XLogP3.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 897016) is N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XJXIMMVHMIDKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-3-1-2-11(8-13)6-7-18-16(19)12-4-5-14-15(9-12)21-10-20-14/h1-5,8-9H,6-7,10H2,(H,18,19).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 897016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).