1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide

C18H39IN4O — CID 111212512

IUPAC1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCCN1CCOCC1)NCC.I
InChIInChI=1S/C18H38N4O.HI/c1-4-6-7-8-10-17(3)21-18(19-5-2)20-11-9-12-22-13-15-23-16-14-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyYXYRRWZPPVPJHD-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.24
Rot. Bonds11

About 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide

1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212512) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212512
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCCN1CCOCC1)NCC.I
InChIInChI=1S/C18H38N4O.HI/c1-4-6-7-8-10-17(3)21-18(19-5-2)20-11-9-12-22-13-15-23-16-14-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyYXYRRWZPPVPJHD-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111212381
1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111212288
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212460
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1-ethyl-3-octan-2-ylguanidine
CID 111500405
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine
CID 136925418
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide (CID 111212512) is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/CCCN1CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is YXYRRWZPPVPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-4-6-7-8-10-17(3)21-18(19-5-2)20-11-9-12-22-13-15-23-16-14-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).