N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride

C18H21ClN2O4S — CID 119419882

IUPACN-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
SMILESCOc1ccc(NC(=O)CCSc2ccc3c(c2)OCCO3)cc1N.Cl
InChIInChI=1S/C18H20N2O4S.ClH/c1-22-15-4-2-12(10-14(15)19)20-18(21)6-9-25-13-3-5-16-17(11-13)24-8-7-23-16;/h2-5,10-11H,6-9,19H2,1H3,(H,20,21);1H
InChIKeyPJWZFWYMBDBJJQ-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.59
Rot. Bonds6

About N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride

N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride (PubChem CID 119419882) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
PubChem CID119419882
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
SMILESCOc1ccc(NC(=O)CCSc2ccc3c(c2)OCCO3)cc1N.Cl
InChIInChI=1S/C18H20N2O4S.ClH/c1-22-15-4-2-12(10-14(15)19)20-18(21)6-9-25-13-3-5-16-17(11-13)24-8-7-23-16;/h2-5,10-11H,6-9,19H2,1H3,(H,20,21);1H
InChIKeyPJWZFWYMBDBJJQ-UHFFFAOYSA-N
XLogP3.59
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119438388
N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119618647
N-(3-amino-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119420322
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
N-(3-amino-4-methoxyphenyl)-3-(oxolan-2-yl)propanamide;hydrochloride
CID 119419458
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
N-(3-amino-4-methoxyphenyl)-3-(oxolan-3-yl)propanamide
CID 119419889
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride (CID 119419882) is N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride is COc1ccc(NC(=O)CCSc2ccc3c(c2)OCCO3)cc1N.Cl.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
The InChIKey is PJWZFWYMBDBJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.ClH/c1-22-15-4-2-12(10-14(15)19)20-18(21)6-9-25-13-3-5-16-17(11-13)24-8-7-23-16;/h2-5,10-11H,6-9,19H2,1H3,(H,20,21);1H.
What are the key properties of N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride is sourced from PubChem (CID 119419882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).