1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111292604

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCC(O)c1ccco1.I
InChIInChI=1S/C21H36N4O2.HI/c1-2-22-20(23-16-18(26)19-10-9-15-27-19)24-17-21(11-5-3-6-12-21)25-13-7-4-8-14-25;/h9-10,15,18,26H,2-8,11-14,16-17H2,1H3,(H2,22,23,24);1H
InChIKeyMCBOMWRFJAVPSZ-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.67
Rot. Bonds7

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292604) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292604
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCC(O)c1ccco1.I
InChIInChI=1S/C21H36N4O2.HI/c1-2-22-20(23-16-18(26)19-10-9-15-27-19)24-17-21(11-5-3-6-12-21)25-13-7-4-8-14-25;/h9-10,15,18,26H,2-8,11-14,16-17H2,1H3,(H2,22,23,24);1H
InChIKeyMCBOMWRFJAVPSZ-UHFFFAOYSA-N
XLogP3.67
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.67
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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292605
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111006911
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411823
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986702
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111003775
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988080
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111783966
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322883
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908432
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111988530
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834301

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292604) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCC(O)c1ccco1.I.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is MCBOMWRFJAVPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-2-22-20(23-16-18(26)19-10-9-15-27-19)24-17-21(11-5-3-6-12-21)25-13-7-4-8-14-25;/h9-10,15,18,26H,2-8,11-14,16-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).