1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

C25H44N4O3 — CID 111936681

IUPAC1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCOCCOCc1cccc(CN/C(=N/C)NCC(C(CC)CC)N2CCOCC2)c1
InChIInChI=1S/C25H44N4O3/c1-5-23(6-2)24(29-11-13-31-14-12-29)19-28-25(26-4)27-18-21-9-8-10-22(17-21)20-32-16-15-30-7-3/h8-10,17,23-24H,5-7,11-16,18-20H2,1-4H3,(H2,26,27,28)
InChIKeyCPAUZDJBVYKUDV-UHFFFAOYSA-N
MW448.65 g/mol
LogP3.04
Rot. Bonds14

About 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (PubChem CID 111936681) has the molecular formula C25H44N4O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
PubChem CID111936681
Molecular FormulaC25H44N4O3
Molecular Weight448.65 g/mol
Exact Mass448.34
IUPAC Name1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCOCCOCc1cccc(CN/C(=N/C)NCC(C(CC)CC)N2CCOCC2)c1
InChIInChI=1S/C25H44N4O3/c1-5-23(6-2)24(29-11-13-31-14-12-29)19-28-25(26-4)27-18-21-9-8-10-22(17-21)20-32-16-15-30-7-3/h8-10,17,23-24H,5-7,11-16,18-20H2,1-4H3,(H2,26,27,28)
InChIKeyCPAUZDJBVYKUDV-UHFFFAOYSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.04
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'}

Analyze 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111936498
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111936499
2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111936365
2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111936364
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
N-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111843746
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376628
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176834
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (CID 111936681) is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is CCOCCOCc1cccc(CN/C(=N/C)NCC(C(CC)CC)N2CCOCC2)c1.
What is the InChIKey of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The InChIKey is CPAUZDJBVYKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O3/c1-5-23(6-2)24(29-11-13-31-14-12-29)19-28-25(26-4)27-18-21-9-8-10-22(17-21)20-32-16-15-30-7-3/h8-10,17,23-24H,5-7,11-16,18-20H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine has a molecular weight of 448.65 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is sourced from PubChem (CID 111936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).