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

C22H46IN5O — CID 111935860

IUPAC1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/CC(CC(C)C)N2CCOCC2)NCC)CC1.I
InChIInChI=1S/C22H45N5O.HI/c1-5-9-26-10-7-20(8-11-26)17-24-22(23-6-2)25-18-21(16-19(3)4)27-12-14-28-15-13-27;/h19-21H,5-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyAOXJCJZTHZMFGP-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.03
Rot. Bonds10

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

1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111935860) has the molecular formula C22H46IN5O and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111935860
Molecular FormulaC22H46IN5O
Molecular Weight523.55 g/mol
Exact Mass523.27
IUPAC Name1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/CC(CC(C)C)N2CCOCC2)NCC)CC1.I
InChIInChI=1S/C22H45N5O.HI/c1-5-9-26-10-7-20(8-11-26)17-24-22(23-6-2)25-18-21(16-19(3)4)27-12-14-28-15-13-27;/h19-21H,5-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyAOXJCJZTHZMFGP-UHFFFAOYSA-N
XLogP3.03
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111935385
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188064
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111020888
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111935040
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136538
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935458
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275
1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111002772
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667553
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-prop-2-ynylguanidine
CID 111848569
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936024

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111935860) is 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/CC(CC(C)C)N2CCOCC2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is AOXJCJZTHZMFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O.HI/c1-5-9-26-10-7-20(8-11-26)17-24-22(23-6-2)25-18-21(16-19(3)4)27-12-14-28-15-13-27;/h19-21H,5-18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111935860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).