N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide

C20H22N2O3 — CID 959473

IUPACN-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O3/c23-20(16-6-9-18-19(12-16)25-14-24-18)21-17-7-4-15(5-8-17)13-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13-14H2,(H,21,23)
InChIKeyZKPIFTIJAUPDEP-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.65
Rot. Bonds4

About N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 959473) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID959473
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O3/c23-20(16-6-9-18-19(12-16)25-14-24-18)21-17-7-4-15(5-8-17)13-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13-14H2,(H,21,23)
InChIKeyZKPIFTIJAUPDEP-UHFFFAOYSA-N
XLogP3.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 959473) is N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZKPIFTIJAUPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(16-6-9-18-19(12-16)25-14-24-18)21-17-7-4-15(5-8-17)13-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13-14H2,(H,21,23).
What are the key properties of N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(piperidin-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 959473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).