2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine

C22H39N3O4 — CID 111871859

IUPAC2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCCCCN/C(=N\CCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H39N3O4/c1-19(2)29-21-11-9-20(10-12-21)25-22(23-13-6-5-7-15-26-3)24-14-8-16-28-18-17-27-4/h9-12,19H,5-8,13-18H2,1-4H3,(H2,23,24,25)
InChIKeyVDVNIUYRLDVSFS-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.70
Rot. Bonds16

About 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine

2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111871859) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111871859
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Name2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCCCCN/C(=N\CCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H39N3O4/c1-19(2)29-21-11-9-20(10-12-21)25-22(23-13-6-5-7-15-26-3)24-14-8-16-28-18-17-27-4/h9-12,19H,5-8,13-18H2,1-4H3,(H2,23,24,25)
InChIKeyVDVNIUYRLDVSFS-UHFFFAOYSA-N
XLogP3.70
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.70
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
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872233
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433
2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872244

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine (CID 111871859) is 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine is COCCCCCN/C(=N\CCCOCCOC)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is VDVNIUYRLDVSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-19(2)29-21-11-9-20(10-12-21)25-22(23-13-6-5-7-15-26-3)24-14-8-16-28-18-17-27-4/h9-12,19H,5-8,13-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine?
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 409.57 g/mol, XLogP of 3.70, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111871859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).