3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride

C20H25ClN2O3S — CID 119438388

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
SMILESCCNCc1cccc(NC(=O)CCSc2ccc3c(c2)OCCO3)c1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-2-21-14-15-4-3-5-16(12-15)22-20(23)8-11-26-17-6-7-18-19(13-17)25-10-9-24-18;/h3-7,12-13,21H,2,8-11,14H2,1H3,(H,22,23);1H
InChIKeyNIYNUPUJFPWETF-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.11
Rot. Bonds8

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride (PubChem CID 119438388) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
PubChem CID119438388
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
SMILESCCNCc1cccc(NC(=O)CCSc2ccc3c(c2)OCCO3)c1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-2-21-14-15-4-3-5-16(12-15)22-20(23)8-11-26-17-6-7-18-19(13-17)25-10-9-24-18;/h3-7,12-13,21H,2,8-11,14H2,1H3,(H,22,23);1H
InChIKeyNIYNUPUJFPWETF-UHFFFAOYSA-N
XLogP4.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(ethylaminomethyl)phenyl]propanamide
CID 119438401
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119419882
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 9042684
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
CID 52558754
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride (CID 119438388) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride is CCNCc1cccc(NC(=O)CCSc2ccc3c(c2)OCCO3)c1.Cl.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The InChIKey is NIYNUPUJFPWETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-2-21-14-15-4-3-5-16(12-15)22-20(23)8-11-26-17-6-7-18-19(13-17)25-10-9-24-18;/h3-7,12-13,21H,2,8-11,14H2,1H3,(H,22,23);1H.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 119438388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).