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

C21H30IN5O — CID 111049353

IUPAC3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC1CN(c2ccc(C/N=C(/NCc3ccccc3)N(C)C)cn2)CCO1.I
InChIInChI=1S/C21H29N5O.HI/c1-17-16-26(11-12-27-17)20-10-9-19(14-22-20)15-24-21(25(2)3)23-13-18-7-5-4-6-8-18;/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,23,24);1H
InChIKeyMVKTWJFOFXPJJQ-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.13
Rot. Bonds5

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

3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111049353) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111049353
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC Name3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC1CN(c2ccc(C/N=C(/NCc3ccccc3)N(C)C)cn2)CCO1.I
InChIInChI=1S/C21H29N5O.HI/c1-17-16-26(11-12-27-17)20-10-9-19(14-22-20)15-24-21(25(2)3)23-13-18-7-5-4-6-8-18;/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,23,24);1H
InChIKeyMVKTWJFOFXPJJQ-UHFFFAOYSA-N
XLogP3.13
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
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'}

Analyze 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-ethyl-1-methyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111160063
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049273
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 109417320
3-ethyl-1-methyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382922
3-ethyl-1-methyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422046
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852246
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
1-ethyl-3-(3-methylbutyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110977000
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000318
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983357
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191013

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111049353) is 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CC1CN(c2ccc(C/N=C(/NCc3ccccc3)N(C)C)cn2)CCO1.I.
What is the InChIKey of 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is MVKTWJFOFXPJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-17-16-26(11-12-27-17)20-10-9-19(14-22-20)15-24-21(25(2)3)23-13-18-7-5-4-6-8-18;/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).