2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C24H41IN4O — CID 111190837

IUPAC2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CC(C)CC(C)C1)NC1CCC(O)CC1.I
InChIInChI=1S/C24H40N4O.HI/c1-4-25-24(27-22-9-11-23(29)12-10-22)26-14-20-7-5-6-8-21(20)17-28-15-18(2)13-19(3)16-28;/h5-8,18-19,22-23,29H,4,9-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyJDTQIPAJPLDKBE-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.14
Rot. Bonds6

About 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111190837) has the molecular formula C24H41IN4O and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111190837
Molecular FormulaC24H41IN4O
Molecular Weight528.52 g/mol
Exact Mass528.23
IUPAC Name2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CC(C)CC(C)C1)NC1CCC(O)CC1.I
InChIInChI=1S/C24H40N4O.HI/c1-4-25-24(27-22-9-11-23(29)12-10-22)26-14-20-7-5-6-8-21(20)17-28-15-18(2)13-19(3)16-28;/h5-8,18-19,22-23,29H,4,9-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyJDTQIPAJPLDKBE-UHFFFAOYSA-N
XLogP4.14
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190014
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
1-ethyl-3-(4-methylcyclohexyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111257141
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189737
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-cyclopropyl-3-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110989525
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189738

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111190837) is 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CC(C)CC(C)C1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is JDTQIPAJPLDKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O.HI/c1-4-25-24(27-22-9-11-23(29)12-10-22)26-14-20-7-5-6-8-21(20)17-28-15-18(2)13-19(3)16-28;/h5-8,18-19,22-23,29H,4,9-17H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 528.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111190837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).