4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide

C23H39IN2O2 — CID 176684101

IUPAC4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide
SMILESCCC1CCN(CCCC2CCN(C(=O)C3CCC(C(=O)I)CC3)CC2)CC1
InChIInChI=1S/C23H39IN2O2/c1-2-18-9-14-25(15-10-18)13-3-4-19-11-16-26(17-12-19)23(28)21-7-5-20(6-8-21)22(24)27/h18-21H,2-17H2,1H3
InChIKeyPIKMMKTULJZXAP-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.90
Rot. Bonds7

About 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide

4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide (PubChem CID 176684101) has the molecular formula C23H39IN2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide.

Molecular Properties

Compound Name4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide
PubChem CID176684101
Molecular FormulaC23H39IN2O2
Molecular Weight502.48 g/mol
Exact Mass502.21
IUPAC Name4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide
SMILESCCC1CCN(CCCC2CCN(C(=O)C3CCC(C(=O)I)CC3)CC2)CC1
InChIInChI=1S/C23H39IN2O2/c1-2-18-9-14-25(15-10-18)13-3-4-19-11-16-26(17-12-19)23(28)21-7-5-20(6-8-21)22(24)27/h18-21H,2-17H2,1H3
InChIKeyPIKMMKTULJZXAP-UHFFFAOYSA-N
XLogP4.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide?
The IUPAC name of 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide (CID 176684101) is 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide.
What is the SMILES notation for 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide?
The canonical SMILES for 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide is CCC1CCN(CCCC2CCN(C(=O)C3CCC(C(=O)I)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide?
The InChIKey is PIKMMKTULJZXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39IN2O2/c1-2-18-9-14-25(15-10-18)13-3-4-19-11-16-26(17-12-19)23(28)21-7-5-20(6-8-21)22(24)27/h18-21H,2-17H2,1H3.
What are the key properties of 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide?
4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide has a molecular weight of 502.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-ethylpiperidin-1-yl)propyl]piperidine-1-carbonyl]cyclohexane-1-carbonyl iodide is sourced from PubChem (CID 176684101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).