N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide

C22H20N2O3 — CID 110361188

IUPACN-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(Cc1ccncc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O3/c25-22(18-6-7-20-21(13-18)27-15-26-20)24-14-19(17-4-2-1-3-5-17)12-16-8-10-23-11-9-16/h1-11,13,19H,12,14-15H2,(H,24,25)
InChIKeyIHGNCXMLSDSLNG-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.57
Rot. Bonds6

About N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide

N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 110361188) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID110361188
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(Cc1ccncc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O3/c25-22(18-6-7-20-21(13-18)27-15-26-20)24-14-19(17-4-2-1-3-5-17)12-16-8-10-23-11-9-16/h1-11,13,19H,12,14-15H2,(H,24,25)
InChIKeyIHGNCXMLSDSLNG-UHFFFAOYSA-N
XLogP3.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methoxyphenyl)-2-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 110288459
N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
CID 9168936
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
N-[2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 22517432
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 45226577
N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 18163065
N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113066849
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781

Frequently Asked Questions

What is the IUPAC name of N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide (CID 110361188) is N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide is O=C(NCC(Cc1ccncc1)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is IHGNCXMLSDSLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-22(18-6-7-20-21(13-18)27-15-26-20)24-14-19(17-4-2-1-3-5-17)12-16-8-10-23-11-9-16/h1-11,13,19H,12,14-15H2,(H,24,25).
What are the key properties of N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide?
N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110361188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).