1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H29IN4OS — CID 111258542

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCc1cccs1.I
InChIInChI=1S/C16H28N4OS.HI/c1-13-11-20(12-14(2)21-13)8-5-7-18-16(17-3)19-10-15-6-4-9-22-15;/h4,6,9,13-14H,5,7-8,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyLAXPCTPKJVRRKS-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.53
Rot. Bonds6

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258542) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258542
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCc1cccs1.I
InChIInChI=1S/C16H28N4OS.HI/c1-13-11-20(12-14(2)21-13)8-5-7-18-16(17-3)19-10-15-6-4-9-22-15;/h4,6,9,13-14H,5,7-8,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyLAXPCTPKJVRRKS-UHFFFAOYSA-N
XLogP2.53
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.53
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-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581719
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258655
1-(3-cyclopentylpropyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257332
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373377
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341790
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982922
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942539
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950065
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847903
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111878160
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348815
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258226

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258542) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CC(C)OC(C)C1)NCc1cccs1.I.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LAXPCTPKJVRRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-13-11-20(12-14(2)21-13)8-5-7-18-16(17-3)19-10-15-6-4-9-22-15;/h4,6,9,13-14H,5,7-8,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).