N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine

C22H31N3OS — CID 126494616

IUPACN,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine
SMILESCc1cc(COCCN(C)C)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C22H31N3OS/c1-18-16-19(17-26-15-14-24(2)3)8-9-21(18)27-22-7-5-4-6-20(22)25-12-10-23-11-13-25/h4-9,16,23H,10-15,17H2,1-3H3
InChIKeyKSZGYRJNGHLJPT-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.63
Rot. Bonds8

About N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine

N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine (PubChem CID 126494616) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine
PubChem CID126494616
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC NameN,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine
SMILESCc1cc(COCCN(C)C)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C22H31N3OS/c1-18-16-19(17-26-15-14-24(2)3)8-9-21(18)27-22-7-5-4-6-20(22)25-12-10-23-11-13-25/h4-9,16,23H,10-15,17H2,1-3H3
InChIKeyKSZGYRJNGHLJPT-UHFFFAOYSA-N
XLogP3.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 157226853
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758
1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237663

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine (CID 126494616) is N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine is Cc1cc(COCCN(C)C)ccc1Sc1ccccc1N1CCNCC1.
What is the InChIKey of N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine?
The InChIKey is KSZGYRJNGHLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-18-16-19(17-26-15-14-24(2)3)8-9-21(18)27-22-7-5-4-6-20(22)25-12-10-23-11-13-25/h4-9,16,23H,10-15,17H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine?
N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine has a molecular weight of 385.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine is sourced from PubChem (CID 126494616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).