2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H33IN4OS — CID 111581927

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C22H32N4OS.HI/c1-22(2,20-9-6-14-28-20)17-25-21(23-3)24-15-18-7-4-5-8-19(18)16-26-10-12-27-13-11-26;/h4-9,14H,10-13,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyVGKJTDQHBZVPJG-UHFFFAOYSA-N
MW528.50 g/mol
LogP3.84
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111581927) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111581927
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C22H32N4OS.HI/c1-22(2,20-9-6-14-28-20)17-25-21(23-3)24-15-18-7-4-5-8-19(18)16-26-10-12-27-13-11-26;/h4-9,14H,10-13,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyVGKJTDQHBZVPJG-UHFFFAOYSA-N
XLogP3.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374849
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111582276
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111373910
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate
CID 111775952
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582689
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111582172

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111581927) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1CN1CCOCC1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VGKJTDQHBZVPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-22(2,20-9-6-14-28-20)17-25-21(23-3)24-15-18-7-4-5-8-19(18)16-26-10-12-27-13-11-26;/h4-9,14H,10-13,15-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111581927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).