N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H21NO3 — CID 27211907

IUPACN-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO3/c1-3-14-4-6-15(7-5-14)13(2)20-19(21)16-8-9-17-18(12-16)23-11-10-22-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeySBLCWEQJIKOTMM-CYBMUJFWSA-N
MW311.38 g/mol
LogP3.51
Rot. Bonds4

About N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 27211907) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID27211907
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO3/c1-3-14-4-6-15(7-5-14)13(2)20-19(21)16-8-9-17-18(12-16)23-11-10-22-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeySBLCWEQJIKOTMM-CYBMUJFWSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
N-[(1S)-1-(4-ethylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706676
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 27211907) is N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SBLCWEQJIKOTMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-14-4-6-15(7-5-14)13(2)20-19(21)16-8-9-17-18(12-16)23-11-10-22-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 27211907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).