1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine

C15H33N3O — CID 111129521

IUPAC1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
SMILESCCCCCN/C(=N/CCCOCC(C)C)NCC
InChIInChI=1S/C15H33N3O/c1-5-7-8-10-17-15(16-6-2)18-11-9-12-19-13-14(3)4/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyIMVZSEVUWRKECM-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.79
Rot. Bonds11

About 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine

1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine (PubChem CID 111129521) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
PubChem CID111129521
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
SMILESCCCCCN/C(=N/CCCOCC(C)C)NCC
InChIInChI=1S/C15H33N3O/c1-5-7-8-10-17-15(16-6-2)18-11-9-12-19-13-14(3)4/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyIMVZSEVUWRKECM-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine 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-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400632
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400940
1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 110945780
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972815

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine?
The IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine (CID 111129521) is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine is CCCCCN/C(=N/CCCOCC(C)C)NCC.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine?
The InChIKey is IMVZSEVUWRKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O/c1-5-7-8-10-17-15(16-6-2)18-11-9-12-19-13-14(3)4/h14H,5-13H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine?
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine has a molecular weight of 271.45 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine is sourced from PubChem (CID 111129521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).