N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C18H19NO3 — CID 39854513

IUPACN-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C18H19NO3/c1-11-4-6-15(12(2)8-11)13(3)19-18(20)14-5-7-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyVUKSEWMOIJIUPO-CYBMUJFWSA-N
MW297.35 g/mol
LogP3.52
Rot. Bonds3

About N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 39854513) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID39854513
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C18H19NO3/c1-11-4-6-15(12(2)8-11)13(3)19-18(20)14-5-7-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyVUKSEWMOIJIUPO-CYBMUJFWSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
3-bromo-N-[1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 81457779
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[1-(2,4-dimethylphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17327516
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-ethoxybenzamide
CID 94843664
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221
N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 60911386
N-[1-(2,4-dimethylphenyl)ethyl]-5-methylthiophene-3-carboxamide
CID 17327781
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 92684176
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 39854513) is N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VUKSEWMOIJIUPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-4-6-15(12(2)8-11)13(3)19-18(20)14-5-7-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39854513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).