1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine

C22H33N3O3S — CID 111871829

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCOCCCN/C(=N\Cc1sccc1C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H33N3O3S/c1-17(2)28-20-8-6-19(7-9-20)25-22(23-11-5-12-27-14-13-26-4)24-16-21-18(3)10-15-29-21/h6-10,15,17H,5,11-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyBLIGCZUKUJCRFK-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.45
Rot. Bonds12

About 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111871829) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111871829
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCOCCCN/C(=N\Cc1sccc1C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H33N3O3S/c1-17(2)28-20-8-6-19(7-9-20)25-22(23-11-5-12-27-14-13-26-4)24-16-21-18(3)10-15-29-21/h6-10,15,17H,5,11-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyBLIGCZUKUJCRFK-UHFFFAOYSA-N
XLogP4.45
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872145
1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871790
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871840
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872259
1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872086
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871839

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111871829) is 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is COCCOCCCN/C(=N\Cc1sccc1C)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is BLIGCZUKUJCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-17(2)28-20-8-6-19(7-9-20)25-22(23-11-5-12-27-14-13-26-4)24-16-21-18(3)10-15-29-21/h6-10,15,17H,5,11-14,16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 419.59 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111871829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).