N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

C13H23Cl2N3OS — CID 120831636

IUPACN-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCNC(C)CNC(=O)CCSCc1ccccn1.Cl.Cl
InChIInChI=1S/C13H21N3OS.2ClH/c1-11(14-2)9-16-13(17)6-8-18-10-12-5-3-4-7-15-12;;/h3-5,7,11,14H,6,8-10H2,1-2H3,(H,16,17);2*1H
InChIKeyDAMUJBQVSOABRP-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.27
Rot. Bonds8

About N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (PubChem CID 120831636) has the molecular formula C13H23Cl2N3OS and a molecular weight of 340.32 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
PubChem CID120831636
Molecular FormulaC13H23Cl2N3OS
Molecular Weight340.32 g/mol
Exact Mass339.09
IUPAC NameN-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCNC(C)CNC(=O)CCSCc1ccccn1.Cl.Cl
InChIInChI=1S/C13H21N3OS.2ClH/c1-11(14-2)9-16-13(17)6-8-18-10-12-5-3-4-7-15-12;;/h3-5,7,11,14H,6,8-10H2,1-2H3,(H,16,17);2*1H
InChIKeyDAMUJBQVSOABRP-UHFFFAOYSA-N
XLogP2.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)propyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 120827351
N-[2-(methylamino)propyl]-3-pyridin-2-ylpropanamide;dihydrochloride
CID 120832475
N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119503687
N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119408369
N-(2-hydroxypropyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901648
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 94817882
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119591648
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 111720004
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55825162
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119591649
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980085
N-[2-(methylamino)propyl]-4-oxo-4-phenylbutanamide;hydrochloride
CID 120829828

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The IUPAC name of N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (CID 120831636) is N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.
What is the SMILES notation for N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The canonical SMILES for N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is CNC(C)CNC(=O)CCSCc1ccccn1.Cl.Cl.
What is the InChIKey of N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The InChIKey is DAMUJBQVSOABRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.2ClH/c1-11(14-2)9-16-13(17)6-8-18-10-12-5-3-4-7-15-12;;/h3-5,7,11,14H,6,8-10H2,1-2H3,(H,16,17);2*1H.
What are the key properties of N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride has a molecular weight of 340.32 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is sourced from PubChem (CID 120831636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).