N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide

C18H23NO3 — CID 51190190

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C18H23NO3/c1-19(10-13-3-5-16-17(8-13)22-11-21-16)18(20)9-15-7-12-2-4-14(15)6-12/h3,5,8,12,14-15H,2,4,6-7,9-11H2,1H3
InChIKeyQIUGLIXOZMOYAQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide (PubChem CID 51190190) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide
PubChem CID51190190
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C18H23NO3/c1-19(10-13-3-5-16-17(8-13)22-11-21-16)18(20)9-15-7-12-2-4-14(15)6-12/h3,5,8,12,14-15H,2,4,6-7,9-11H2,1H3
InChIKeyQIUGLIXOZMOYAQ-UHFFFAOYSA-N
XLogP3.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
2-(2-bicyclo[2.2.1]heptanyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78781581
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119690320
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide
CID 78915097
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide
CID 39952466
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55372244
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide (CID 51190190) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)CC1CC2CCC1C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide?
The InChIKey is QIUGLIXOZMOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19(10-13-3-5-16-17(8-13)22-11-21-16)18(20)9-15-7-12-2-4-14(15)6-12/h3,5,8,12,14-15H,2,4,6-7,9-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide has a molecular weight of 301.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide is sourced from PubChem (CID 51190190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).