1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

C20H41IN4O — CID 109477303

IUPAC1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCN1CCCCCC1.I
InChIInChI=1S/C20H40N4O.HI/c1-2-21-19(22-13-16-24-14-8-3-4-9-15-24)23-18-20(12-17-25)10-6-5-7-11-20;/h25H,2-18H2,1H3,(H2,21,22,23);1H
InChIKeyHDDPKVVYAMQFMA-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.37
Rot. Bonds8

About 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 109477303) has the molecular formula C20H41IN4O and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID109477303
Molecular FormulaC20H41IN4O
Molecular Weight480.48 g/mol
Exact Mass480.23
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCN1CCCCCC1.I
InChIInChI=1S/C20H40N4O.HI/c1-2-21-19(22-13-16-24-14-8-3-4-9-15-24)23-18-20(12-17-25)10-6-5-7-11-20;/h25H,2-18H2,1H3,(H2,21,22,23);1H
InChIKeyHDDPKVVYAMQFMA-UHFFFAOYSA-N
XLogP3.37
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.37
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-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109477938
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 109476527
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109478047
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477065
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109477588
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477392
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109477383

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 109477303) is 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is HDDPKVVYAMQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O.HI/c1-2-21-19(22-13-16-24-14-8-3-4-9-15-24)23-18-20(12-17-25)10-6-5-7-11-20;/h25H,2-18H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 480.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).