4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine

C21H31IN2O2 — CID 139338382

IUPAC4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine
SMILESIC1CCC(Oc2cc(N3CCOCC3)cc3c2CCCCCN3)CC1
InChIInChI=1S/C21H31IN2O2/c22-16-5-7-18(8-6-16)26-21-15-17(24-10-12-25-13-11-24)14-20-19(21)4-2-1-3-9-23-20/h14-16,18,23H,1-13H2
InChIKeyHTQSLUZEIFRADK-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.79
Rot. Bonds3

About 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine

4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine (PubChem CID 139338382) has the molecular formula C21H31IN2O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine.

Molecular Properties

Compound Name4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine
PubChem CID139338382
Molecular FormulaC21H31IN2O2
Molecular Weight470.40 g/mol
Exact Mass470.14
IUPAC Name4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine
SMILESIC1CCC(Oc2cc(N3CCOCC3)cc3c2CCCCCN3)CC1
InChIInChI=1S/C21H31IN2O2/c22-16-5-7-18(8-6-16)26-21-15-17(24-10-12-25-13-11-24)14-20-19(21)4-2-1-3-9-23-20/h14-16,18,23H,1-13H2
InChIKeyHTQSLUZEIFRADK-UHFFFAOYSA-N
XLogP4.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine with MolForge

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Related Compounds

5-methoxy-7-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 82624054
4-(2,3-dihydro-1H-indol-6-yl)morpholine
CID 39240725
2,5-dicyclopentyloxy-4-morpholin-4-ylaniline
CID 154092983
methyl 4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexane-1-carboxylate
CID 86282798
3-methyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyridin-2-amine
CID 121335611
5-methyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyridin-3-amine
CID 121335923
3,5-dimethyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyridin-2-amine
CID 121335619
2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 90443904
N-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]methyl]acetamide
CID 121335573
4-[8-[4-[(2-methylpyrimidin-5-yl)methyl]cyclohexyl]oxyquinoxalin-6-yl]morpholine
CID 158858413
4-[8-[4-[(2,5-dimethylpyrimidin-4-yl)methyl]cyclohexyl]oxyquinoxalin-6-yl]morpholine
CID 158204207
4-[8-[4-[(2-methoxy-3-pyridinyl)methyl]cyclohexyl]oxyquinoxalin-6-yl]morpholine
CID 159654436

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine?
The IUPAC name of 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine (CID 139338382) is 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine.
What is the SMILES notation for 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine?
The canonical SMILES for 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine is IC1CCC(Oc2cc(N3CCOCC3)cc3c2CCCCCN3)CC1.
What is the InChIKey of 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine?
The InChIKey is HTQSLUZEIFRADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31IN2O2/c22-16-5-7-18(8-6-16)26-21-15-17(24-10-12-25-13-11-24)14-20-19(21)4-2-1-3-9-23-20/h14-16,18,23H,1-13H2.
What are the key properties of 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine?
4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine has a molecular weight of 470.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-iodocyclohexyl)oxy-1,2,3,4,5,6-hexahydro-1-benzazocin-9-yl]morpholine is sourced from PubChem (CID 139338382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).