1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C22H37IN4O — CID 111190685

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H36N4O.HI/c1-2-23-22(25-20-8-10-21(27)11-9-20)24-16-19-13-15-26(17-19)14-12-18-6-4-3-5-7-18;/h3-7,19-21,27H,2,8-17H2,1H3,(H2,23,24,25);1H
InChIKeyMJQQQSYOJXDTGQ-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.03
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111190685) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111190685
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H36N4O.HI/c1-2-23-22(25-20-8-10-21(27)11-9-20)24-16-19-13-15-26(17-19)14-12-18-6-4-3-5-7-18;/h3-7,19-21,27H,2,8-17H2,1H3,(H2,23,24,25);1H
InChIKeyMJQQQSYOJXDTGQ-UHFFFAOYSA-N
XLogP3.03
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.03
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

ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329667
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986773
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 110986774
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1-ethyl-3-(3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111198721
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190257
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986781
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111354618
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111408188
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190469

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111190685) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CCc2ccccc2)C1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is MJQQQSYOJXDTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-2-23-22(25-20-8-10-21(27)11-9-20)24-16-19-13-15-26(17-19)14-12-18-6-4-3-5-7-18;/h3-7,19-21,27H,2,8-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111190685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).