N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine

C21H31N3O2S — CID 42288875

IUPACN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C21H31N3O2S/c1-6-23(13-17(2)3)15-20-12-22-21(24(20)14-18(4)5)27(25,26)16-19-10-8-7-9-11-19/h7-12,18H,2,6,13-16H2,1,3-5H3
InChIKeyGBHPAUJSTXEBTI-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.91
Rot. Bonds10

About N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine

N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine (PubChem CID 42288875) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
PubChem CID42288875
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C21H31N3O2S/c1-6-23(13-17(2)3)15-20-12-22-21(24(20)14-18(4)5)27(25,26)16-19-10-8-7-9-11-19/h7-12,18H,2,6,13-16H2,1,3-5H3
InChIKeyGBHPAUJSTXEBTI-UHFFFAOYSA-N
XLogP3.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-2-methylprop-2-en-1-amine
CID 42518145
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 29026509
(2R)-3-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 42529111
N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 25286988
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 25286051
(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42513649
N-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 25286799
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 83287398
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
CID 83287392
[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45250713
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
CID 42825518

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The IUPAC name of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine (CID 42288875) is N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine is C=C(C)CN(CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The InChIKey is GBHPAUJSTXEBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-6-23(13-17(2)3)15-20-12-22-21(24(20)14-18(4)5)27(25,26)16-19-10-8-7-9-11-19/h7-12,18H,2,6,13-16H2,1,3-5H3.
What are the key properties of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine has a molecular weight of 389.57 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine is sourced from PubChem (CID 42288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).