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

C17H27ClN2O3S — CID 119642254

IUPACN-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)CCSc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-3-17(18,4-2)12-19-16(20)7-10-23-13-5-6-14-15(11-13)22-9-8-21-14;/h5-6,11H,3-4,7-10,12,18H2,1-2H3,(H,19,20);1H
InChIKeyNRTBNGFPFZJMQJ-UHFFFAOYSA-N
MW374.93 g/mol
LogP3.00
Rot. Bonds8

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

N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride (PubChem CID 119642254) has the molecular formula C17H27ClN2O3S and a molecular weight of 374.93 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
PubChem CID119642254
Molecular FormulaC17H27ClN2O3S
Molecular Weight374.93 g/mol
Exact Mass374.14
IUPAC NameN-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)CCSc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-3-17(18,4-2)12-19-16(20)7-10-23-13-5-6-14-15(11-13)22-9-8-21-14;/h5-6,11H,3-4,7-10,12,18H2,1-2H3,(H,19,20);1H
InChIKeyNRTBNGFPFZJMQJ-UHFFFAOYSA-N
XLogP3.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
N-(2-amino-2-ethylbutyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119642284
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
N-(2-amino-2-ethylbutyl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 119642937
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride (CID 119642254) is N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride is CCC(N)(CC)CNC(=O)CCSc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
The InChIKey is NRTBNGFPFZJMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.ClH/c1-3-17(18,4-2)12-19-16(20)7-10-23-13-5-6-14-15(11-13)22-9-8-21-14;/h5-6,11H,3-4,7-10,12,18H2,1-2H3,(H,19,20);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride has a molecular weight of 374.93 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride is sourced from PubChem (CID 119642254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).