N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C19H30N4O3S — CID 42824239

IUPACN-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOCCn1c(CNCCN(C)C)cnc1S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H30N4O3S/c1-16-5-7-17(8-6-16)15-27(24,25)19-21-14-18(23(19)11-12-26-4)13-20-9-10-22(2)3/h5-8,14,20H,9-13,15H2,1-4H3
InChIKeyBHNSYMCITHGYLJ-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.46
Rot. Bonds11

About N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 42824239) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID42824239
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC NameN-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOCCn1c(CNCCN(C)C)cnc1S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H30N4O3S/c1-16-5-7-17(8-6-16)15-27(24,25)19-21-14-18(23(19)11-12-26-4)13-20-9-10-22(2)3/h5-8,14,20H,9-13,15H2,1-4H3
InChIKeyBHNSYMCITHGYLJ-UHFFFAOYSA-N
XLogP1.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 83287531
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 42290723
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42824361
2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-phenylpiperazine
CID 31016672
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42824354
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153
(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 26391825
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-quinolin-4-ylmethanamine
CID 42596202
N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98432304
(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 28956353

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 42824239) is N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine is COCCn1c(CNCCN(C)C)cnc1S(=O)(=O)Cc1ccc(C)cc1.
What is the InChIKey of N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BHNSYMCITHGYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-16-5-7-17(8-6-16)15-27(24,25)19-21-14-18(23(19)11-12-26-4)13-20-9-10-22(2)3/h5-8,14,20H,9-13,15H2,1-4H3.
What are the key properties of N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 394.54 g/mol, XLogP of 1.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 42824239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).