N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride

C12H29Cl2N3OS — CID 119997452

IUPACN-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride
SMILESCCN(CC)CCSCC(=O)NCC(C)CN.Cl.Cl
InChIInChI=1S/C12H27N3OS.2ClH/c1-4-15(5-2)6-7-17-10-12(16)14-9-11(3)8-13;;/h11H,4-10,13H2,1-3H3,(H,14,16);2*1H
InChIKeyXITBAOCZNPLJMC-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.62
Rot. Bonds10

About N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride

N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride (PubChem CID 119997452) has the molecular formula C12H29Cl2N3OS and a molecular weight of 334.36 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride
PubChem CID119997452
Molecular FormulaC12H29Cl2N3OS
Molecular Weight334.36 g/mol
Exact Mass333.14
IUPAC NameN-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride
SMILESCCN(CC)CCSCC(=O)NCC(C)CN.Cl.Cl
InChIInChI=1S/C12H27N3OS.2ClH/c1-4-15(5-2)6-7-17-10-12(16)14-9-11(3)8-13;;/h11H,4-10,13H2,1-3H3,(H,14,16);2*1H
InChIKeyXITBAOCZNPLJMC-UHFFFAOYSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.62
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

2-(2-aminoethylsulfanyl)-N-[2-(diethylamino)ethyl]acetamide
CID 84555660
2-amino-N-(3-amino-2-methylpropyl)acetamide
CID 130703152
N-(3-amino-2-methylpropyl)-3-methylhexanamide;hydrochloride
CID 119998014
2-[2-(diethylamino)ethylsulfanyl]-N-(2-piperazin-1-ylethyl)acetamide;dihydrochloride
CID 119446260
3-(3-amino-2-methylpropyl)-1,1-diethylurea
CID 79154789
N-(3-amino-2-methylpropyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide
CID 119998327
N'-(3-amino-2-methylpropyl)-N-propylbutanediamide
CID 119998426
N-(3-amino-2-methylpropyl)-3,5-dimethylhexanamide;hydrochloride
CID 119995769
2-[2-(diethylamino)ethylsulfanyl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 138396792
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 82009881
N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;hydrochloride
CID 131864899
N-(3-amino-2-methylpropyl)-2-methylbutanamide
CID 62666098

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride (CID 119997452) is N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride is CCN(CC)CCSCC(=O)NCC(C)CN.Cl.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride?
The InChIKey is XITBAOCZNPLJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3OS.2ClH/c1-4-15(5-2)6-7-17-10-12(16)14-9-11(3)8-13;;/h11H,4-10,13H2,1-3H3,(H,14,16);2*1H.
What are the key properties of N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride?
N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride has a molecular weight of 334.36 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride is sourced from PubChem (CID 119997452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).