N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide

C14H17NO3 — CID 823577

IUPACN-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C14H17NO3/c16-14(10-4-2-1-3-5-10)15-11-6-7-12-13(8-11)18-9-17-12/h6-8,10H,1-5,9H2,(H,15,16)
InChIKeyDIVFJWGKUCNZLC-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.93
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide

N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide (PubChem CID 823577) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
PubChem CID823577
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C14H17NO3/c16-14(10-4-2-1-3-5-10)15-11-6-7-12-13(8-11)18-9-17-12/h6-8,10H,1-5,9H2,(H,15,16)
InChIKeyDIVFJWGKUCNZLC-UHFFFAOYSA-N
XLogP2.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide (CID 823577) is N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide?
The InChIKey is DIVFJWGKUCNZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(10-4-2-1-3-5-10)15-11-6-7-12-13(8-11)18-9-17-12/h6-8,10H,1-5,9H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide?
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide has a molecular weight of 247.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide is sourced from PubChem (CID 823577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).