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

C21H37N3O5 — CID 111872125

IUPAC1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCOCCC/N=C(\NCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H37N3O5/c1-18(2)29-20-8-6-19(7-9-20)24-21(23-11-13-28-17-15-26-4)22-10-5-12-27-16-14-25-3/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyRVFFKYDELAPWKA-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.55
Rot. Bonds16

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

1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111872125) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111872125
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCOCCC/N=C(\NCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H37N3O5/c1-18(2)29-20-8-6-19(7-9-20)24-21(23-11-13-28-17-15-26-4)22-10-5-12-27-16-14-25-3/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyRVFFKYDELAPWKA-UHFFFAOYSA-N
XLogP2.55
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
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
1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872233
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
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
2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872244
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111872125) is 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is COCCOCCC/N=C(\NCCOCCOC)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is RVFFKYDELAPWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-18(2)29-20-8-6-19(7-9-20)24-21(23-11-13-28-17-15-26-4)22-10-5-12-27-16-14-25-3/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 411.54 g/mol, XLogP of 2.55, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111872125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).