1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C24H34IN5OS — CID 111557812

IUPAC1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C24H33N5OS.HI/c1-18-15-29(16-19(2)30-18)22-10-9-20(13-26-22)14-27-23(25-3)28-17-24(11-12-24)31-21-7-5-4-6-8-21;/h4-10,13,18-19H,11-12,14-17H2,1-3H3,(H2,25,27,28);1H
InChIKeyHLGQEDRWJQYCDP-UHFFFAOYSA-N
MW567.54 g/mol
LogP4.30
Rot. Bonds7

About 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557812) has the molecular formula C24H34IN5OS and a molecular weight of 567.54 g/mol. Its IUPAC name is 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557812
Molecular FormulaC24H34IN5OS
Molecular Weight567.54 g/mol
Exact Mass567.15
IUPAC Name1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C24H33N5OS.HI/c1-18-15-29(16-19(2)30-18)22-10-9-20(13-26-22)14-27-23(25-3)28-17-24(11-12-24)31-21-7-5-4-6-8-21;/h4-10,13,18-19H,11-12,14-17H2,1-3H3,(H2,25,27,28);1H
InChIKeyHLGQEDRWJQYCDP-UHFFFAOYSA-N
XLogP4.30
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855737
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111004561
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216671
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111372278
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-hexyl-2-methylguanidine
CID 111160695
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277054
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899161
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111577922
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855108
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
CID 111595698
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279282
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153167

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557812) is 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is HLGQEDRWJQYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS.HI/c1-18-15-29(16-19(2)30-18)22-10-9-20(13-26-22)14-27-23(25-3)28-17-24(11-12-24)31-21-7-5-4-6-8-21;/h4-10,13,18-19H,11-12,14-17H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 567.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).