N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride

C16H27Cl2N3OS — CID 3027330

IUPACN,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride
SMILESCCN(CC)CCn1c(SCCOC)nc2ccccc21.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-4-18(5-2)10-11-19-15-9-7-6-8-14(15)17-16(19)21-13-12-20-3;;/h6-9H,4-5,10-13H2,1-3H3;2*1H
InChIKeyPMFGYUIYEIZPPE-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.96
Rot. Bonds9

About N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride

N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride (PubChem CID 3027330) has the molecular formula C16H27Cl2N3OS and a molecular weight of 380.39 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride
PubChem CID3027330
Molecular FormulaC16H27Cl2N3OS
Molecular Weight380.39 g/mol
Exact Mass379.13
IUPAC NameN,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride
SMILESCCN(CC)CCn1c(SCCOC)nc2ccccc21.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-4-18(5-2)10-11-19-15-9-7-6-8-14(15)17-16(19)21-13-12-20-3;;/h6-9H,4-5,10-13H2,1-3H3;2*1H
InChIKeyPMFGYUIYEIZPPE-UHFFFAOYSA-N
XLogP3.96
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride?
The IUPAC name of N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride (CID 3027330) is N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride.
What is the SMILES notation for N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride?
The canonical SMILES for N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride is CCN(CC)CCn1c(SCCOC)nc2ccccc21.Cl.Cl.
What is the InChIKey of N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride?
The InChIKey is PMFGYUIYEIZPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.2ClH/c1-4-18(5-2)10-11-19-15-9-7-6-8-14(15)17-16(19)21-13-12-20-3;;/h6-9H,4-5,10-13H2,1-3H3;2*1H.
What are the key properties of N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride?
N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride has a molecular weight of 380.39 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(2-methoxyethylsulfanyl)benzimidazol-1-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 3027330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).