3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide

C21H25NO3 — CID 99132998

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C21H25NO3/c1-14-4-7-18(15(2)12-14)16(3)22-21(23)9-6-17-5-8-19-20(13-17)25-11-10-24-19/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyHXZKXMGLVWPKQY-INIZCTEOSA-N
MW339.44 g/mol
LogP3.88
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide (PubChem CID 99132998) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
PubChem CID99132998
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C21H25NO3/c1-14-4-7-18(15(2)12-14)16(3)22-21(23)9-6-17-5-8-19-20(13-17)25-11-10-24-19/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyHXZKXMGLVWPKQY-INIZCTEOSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 93239790
N-[1-(2,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42925134
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
3-(4-chlorophenyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 100589534
3-(4-tert-butylphenyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 94027139
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 99643736
3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
CID 133185949
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide
CID 31948625

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide (CID 99132998) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide is Cc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is HXZKXMGLVWPKQY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-4-7-18(15(2)12-14)16(3)22-21(23)9-6-17-5-8-19-20(13-17)25-11-10-24-19/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 339.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 99132998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).