N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C14H12N2O3 — CID 654053

IUPACN-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3/c17-14(16-8-10-2-1-5-15-7-10)11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H,16,17)
InChIKeyZXUNOMDWKHCOLC-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.74
Rot. Bonds3

About N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 654053) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID654053
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC NameN-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3/c17-14(16-8-10-2-1-5-15-7-10)11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H,16,17)
InChIKeyZXUNOMDWKHCOLC-UHFFFAOYSA-N
XLogP1.74
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-3-pyridinecarboxamide
CID 2161595
N-(3-hydroxy-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 18109412
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-(2-chloropyridin-3-yl)-3,4-dimethoxybenzamide
CID 836058
2,4,5-trimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 837993
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
4-(difluoromethoxy)-N-(2-pyridin-2-ylethyl)benzamide
CID 2568535
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[3-(3-Methoxy-benzoylamino)-propyl]-nicotinamide
CID 2989253

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 654053) is N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZXUNOMDWKHCOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14(16-8-10-2-1-5-15-7-10)11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H,16,17).
What are the key properties of N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 256.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 654053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).