1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C17H30IN5O — CID 111149881

IUPAC1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(N2CCOC(C)C2)nc1.I
InChIInChI=1S/C17H29N5O.HI/c1-4-5-8-19-17(18-3)21-12-15-6-7-16(20-11-15)22-9-10-23-14(2)13-22;/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H2,18,19,21);1H
InChIKeyICOWCBWMMXCVLO-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.39
Rot. Bonds6

About 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111149881) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111149881
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC Name1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(N2CCOC(C)C2)nc1.I
InChIInChI=1S/C17H29N5O.HI/c1-4-5-8-19-17(18-3)21-12-15-6-7-16(20-11-15)22-9-10-23-14(2)13-22;/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H2,18,19,21);1H
InChIKeyICOWCBWMMXCVLO-UHFFFAOYSA-N
XLogP2.39
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111391382
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644923
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111169501
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111892061
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-hexyl-2-methylguanidine
CID 111160695
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349615
1-butyl-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111151814
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111208176
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111352052
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111608301
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111149881) is 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccc(N2CCOC(C)C2)nc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ICOWCBWMMXCVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-4-5-8-19-17(18-3)21-12-15-6-7-16(20-11-15)22-9-10-23-14(2)13-22;/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111149881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).