2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C23H39IN4O2 — CID 111189737

IUPAC2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C23H38N4O2.HI/c1-4-24-23(26-21-9-11-22(28)12-10-21)25-13-19-5-7-20(8-6-19)16-27-14-17(2)29-18(3)15-27;/h5-8,17-18,21-22,28H,4,9-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyQUVNYLDDGALNNE-UHFFFAOYSA-N
MW530.50 g/mol
LogP3.27
Rot. Bonds6

About 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111189737) has the molecular formula C23H39IN4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111189737
Molecular FormulaC23H39IN4O2
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C23H38N4O2.HI/c1-4-24-23(26-21-9-11-22(28)12-10-21)25-13-19-5-7-20(8-6-19)16-27-14-17(2)29-18(3)15-27;/h5-8,17-18,21-22,28H,4,9-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyQUVNYLDDGALNNE-UHFFFAOYSA-N
XLogP3.27
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189738
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111190100

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111189737) is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is QUVNYLDDGALNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2.HI/c1-4-24-23(26-21-9-11-22(28)12-10-21)25-13-19-5-7-20(8-6-19)16-27-14-17(2)29-18(3)15-27;/h5-8,17-18,21-22,28H,4,9-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111189737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).