N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine

C16H29N3O2S — CID 25286988

IUPACN-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC)n1CCCC
InChIInChI=1S/C16H29N3O2S/c1-6-9-10-19-15(13-18(7-2)12-14(4)5)11-17-16(19)22(20,21)8-3/h11H,4,6-10,12-13H2,1-3,5H3
InChIKeyYONUGTPYLPAUCA-UHFFFAOYSA-N
MW327.49 g/mol
LogP2.87
Rot. Bonds10

About N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine

N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine (PubChem CID 25286988) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
PubChem CID25286988
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC NameN-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC)n1CCCC
InChIInChI=1S/C16H29N3O2S/c1-6-9-10-19-15(13-18(7-2)12-14(4)5)11-17-16(19)22(20,21)8-3/h11H,4,6-10,12-13H2,1-3,5H3
InChIKeyYONUGTPYLPAUCA-UHFFFAOYSA-N
XLogP2.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine (CID 25286988) is N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine is C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC)n1CCCC.
What is the InChIKey of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The InChIKey is YONUGTPYLPAUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-6-9-10-19-15(13-18(7-2)12-14(4)5)11-17-16(19)22(20,21)8-3/h11H,4,6-10,12-13H2,1-3,5H3.
What are the key properties of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine?
N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine has a molecular weight of 327.49 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine is sourced from PubChem (CID 25286988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).