N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine

C18H29N3O2S — CID 30868211

IUPACN-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
SMILESC#CCN(Cc1cnc(S(C)(=O)=O)n1CC(C)C)C1CCCCC1
InChIInChI=1S/C18H29N3O2S/c1-5-11-20(16-9-7-6-8-10-16)14-17-12-19-18(24(4,22)23)21(17)13-15(2)3/h1,12,15-16H,6-11,13-14H2,2-4H3
InChIKeyXAMIDMGKBMKUAE-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.71
Rot. Bonds7

About N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine

N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine (PubChem CID 30868211) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
PubChem CID30868211
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
SMILESC#CCN(Cc1cnc(S(C)(=O)=O)n1CC(C)C)C1CCCCC1
InChIInChI=1S/C18H29N3O2S/c1-5-11-20(16-9-7-6-8-10-16)14-17-12-19-18(24(4,22)23)21(17)13-15(2)3/h1,12,15-16H,6-11,13-14H2,2-4H3
InChIKeyXAMIDMGKBMKUAE-UHFFFAOYSA-N
XLogP2.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.71
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-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
The IUPAC name of N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine (CID 30868211) is N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine.
What is the SMILES notation for N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
The canonical SMILES for N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine is C#CCN(Cc1cnc(S(C)(=O)=O)n1CC(C)C)C1CCCCC1.
What is the InChIKey of N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
The InChIKey is XAMIDMGKBMKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-5-11-20(16-9-7-6-8-10-16)14-17-12-19-18(24(4,22)23)21(17)13-15(2)3/h1,12,15-16H,6-11,13-14H2,2-4H3.
What are the key properties of N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine has a molecular weight of 351.52 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine is sourced from PubChem (CID 30868211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).