1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H28IN3OS — CID 111673091

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C)c1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C19H27N3OS.HI/c1-14(10-17-6-5-9-24-17)12-21-19(20-3)22-13-16-7-8-18(23-4)15(2)11-16;/h5-9,11,14H,10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyTTWLWVICOXBXBU-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.23
Rot. Bonds7

About 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111673091) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111673091
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C)c1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C19H27N3OS.HI/c1-14(10-17-6-5-9-24-17)12-21-19(20-3)22-13-16-7-8-18(23-4)15(2)11-16;/h5-9,11,14H,10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyTTWLWVICOXBXBU-UHFFFAOYSA-N
XLogP4.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673594
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674448
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673987
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673536
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
methyl N-[4-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111673932
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111673383
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673687
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111673091) is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(C)c1)NCC(C)Cc1cccs1.I.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is TTWLWVICOXBXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-14(10-17-6-5-9-24-17)12-21-19(20-3)22-13-16-7-8-18(23-4)15(2)11-16;/h5-9,11,14H,10,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111673091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).