1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C20H41IN4O2 — CID 111998706

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C20H40N4O2.HI/c1-4-21-19(23-16-20(25)8-6-5-7-9-20)22-15-18(14-17(2)3)24-10-12-26-13-11-24;/h17-18,25H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyJSVAPYKRJKMIRI-UHFFFAOYSA-N
MW496.48 g/mol
LogP2.60
Rot. Bonds8

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111998706) has the molecular formula C20H41IN4O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111998706
Molecular FormulaC20H41IN4O2
Molecular Weight496.48 g/mol
Exact Mass496.23
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C20H40N4O2.HI/c1-4-21-19(23-16-20(25)8-6-5-7-9-20)22-15-18(14-17(2)3)24-10-12-26-13-11-24;/h17-18,25H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyJSVAPYKRJKMIRI-UHFFFAOYSA-N
XLogP2.60
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.60
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-[[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571270
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998804
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-(2-morpholin-4-ylpropyl)guanidine
CID 111022093
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111607023
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111760391
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111715584
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935992
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111837598
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111997247
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708288
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111837782
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111935578

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111998706) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is JSVAPYKRJKMIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2.HI/c1-4-21-19(23-16-20(25)8-6-5-7-9-20)22-15-18(14-17(2)3)24-10-12-26-13-11-24;/h17-18,25H,4-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 496.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).