N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine

C19H31N3O2S — CID 28739725

IUPACN-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine
SMILESC#CCN(Cc1cnc(S(=O)(=O)CC)n1CCCC)C1CCCCC1
InChIInChI=1S/C19H31N3O2S/c1-4-7-14-22-18(15-20-19(22)25(23,24)6-3)16-21(13-5-2)17-11-9-8-10-12-17/h2,15,17H,4,6-14,16H2,1,3H3
InChIKeyAEVDHKPYRYITIF-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.24
Rot. Bonds9

About N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine

N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine (PubChem CID 28739725) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine.

Molecular Properties

Compound NameN-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine
PubChem CID28739725
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC NameN-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine
SMILESC#CCN(Cc1cnc(S(=O)(=O)CC)n1CCCC)C1CCCCC1
InChIInChI=1S/C19H31N3O2S/c1-4-7-14-22-18(15-20-19(22)25(23,24)6-3)16-21(13-5-2)17-11-9-8-10-12-17/h2,15,17H,4,6-14,16H2,1,3H3
InChIKeyAEVDHKPYRYITIF-UHFFFAOYSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-prop-2-ynylcyclohexanamine?
The IUPAC name of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine (CID 28739725) is N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine.
What is the SMILES notation for N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine?
The canonical SMILES for N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine is C#CCN(Cc1cnc(S(=O)(=O)CC)n1CCCC)C1CCCCC1.
What is the InChIKey of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine?
The InChIKey is AEVDHKPYRYITIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-4-7-14-22-18(15-20-19(22)25(23,24)6-3)16-21(13-5-2)17-11-9-8-10-12-17/h2,15,17H,4,6-14,16H2,1,3H3.
What are the key properties of N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine?
N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-prop-2-ynylcyclohexanamine has a molecular weight of 365.54 g/mol, XLogP of 3.24, 9 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-prop-2-ynylcyclohexanamine is sourced from PubChem (CID 28739725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).